3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate

C74H86ClF2N11O13 — CID 159406963

About 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate

3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate (PubChem CID 159406963) has the molecular formula C74H86ClF2N11O13 and a molecular weight of 1411.01 g/mol. Its IUPAC name is 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate
• PubChem CID: 159406963
• Molecular Formula: C74H86ClF2N11O13
• Molecular Weight: 1411.01 g/mol
• Exact Mass: 1409.61
• IUPAC Name: 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C(C)C(=O)OC)c2)c1.COC(=O)Cl.COC(=O)N(C)c1cccc(C#N)c1.COC(=O)N(C)c1cccc(CN)c1.COC(=O)Nc1cccc(C#N)c1.N#Cc1cccc(N)c1
• InChI: InChI=1S/C36H45F2N3O5.C10H14N2O2.C10H10N2O2.C9H8N2O2.C7H6N2.C2H3ClO2/c1-6-11-41(12-7-2)35(44)29-14-23(3)13-28(19-29)34(43)40-32(18-26-16-30(37)20-31(38)17-26)33(42)22-39-21-25-9-8-10-27(15-25)24(4)36(45)46-5;2*1-12(10(13)14-2)9-5-3-4-8(6-9)7-11;1-13-9(12)11-8-4-2-3-7(5-8)6-10;8-5-6-2-1-3-7(9)4-6;1-5-2(3)4/h8-10,13-17,19-20,24,32-33,39,42H,6-7,11-12,18,21-22H2,1-5H3,(H,40,43);3-6H,7,11H2,1-2H3;3-6H,1-2H3;2-5H,1H3,(H,11,12);1-4H,9H2;1H3/t24?,32-,33+;;;;;/m0...../s1
• InChIKey: LOBUERCQIINHQE-HNRIOCDNSA-N
• XLogP: 12.28
• TPSA: 355.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.01
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate?

The IUPAC name of 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate (CID 159406963) is 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate.

What is the SMILES notation for 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate?

The canonical SMILES for 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(C(C)C(=O)OC)c2)c1.COC(=O)Cl.COC(=O)N(C)c1cccc(C#N)c1.COC(=O)N(C)c1cccc(CN)c1.COC(=O)Nc1cccc(C#N)c1.N#Cc1cccc(N)c1.

What is the InChIKey of 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate?

The InChIKey is LOBUERCQIINHQE-HNRIOCDNSA-N. The full InChI is InChI=1S/C36H45F2N3O5.C10H14N2O2.C10H10N2O2.C9H8N2O2.C7H6N2.C2H3ClO2/c1-6-11-41(12-7-2)35(44)29-14-23(3)13-28(19-29)34(43)40-32(18-26-16-30(37)20-31(38)17-26)33(42)22-39-21-25-9-8-10-27(15-25)24(4)36(45)46-5;2*1-12(10(13)14-2)9-5-3-4-8(6-9)7-11;1-13-9(12)11-8-4-2-3-7(5-8)6-10;8-5-6-2-1-3-7(9)4-6;1-5-2(3)4/h8-10,13-17,19-20,24,32-33,39,42H,6-7,11-12,18,21-22H2,1-5H3,(H,40,43);3-6H,7,11H2,1-2H3;3-6H,1-2H3;2-5H,1H3,(H,11,12);1-4H,9H2;1H3/t24?,32-,33+;;;;;/m0...../s1.

What are the key properties of 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate?

3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate has a molecular weight of 1411.01 g/mol, XLogP of 12.28, 20 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobenzonitrile;methyl N-[3-(aminomethyl)phenyl]-N-methylcarbamate;methyl carbonochloridate;methyl N-(3-cyanophenyl)carbamate;methyl N-(3-cyanophenyl)-N-methylcarbamate;methyl 2-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 159406963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).