4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide

C29H30Cl3N5O3 — CID 15604690

IUPAC4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide
SMILESCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H30Cl3N5O3/c1-33-29(40)37-13-3-12-36(14-15-37)26-9-7-21(17-25(26)35-28(39)20-4-2-5-22(30)16-20)27(38)34-11-10-19-6-8-23(31)18-24(19)32/h2,4-9,16-18H,3,10-15H2,1H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyLCPHDGFFOIZDGR-UHFFFAOYSA-N
MW602.95 g/mol
LogP5.72
Rot. Bonds7

About 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide

4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide (PubChem CID 15604690) has the molecular formula C29H30Cl3N5O3 and a molecular weight of 602.95 g/mol. Its IUPAC name is 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide
PubChem CID15604690
Molecular FormulaC29H30Cl3N5O3
Molecular Weight602.95 g/mol
Exact Mass601.14
IUPAC Name4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide
SMILESCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C29H30Cl3N5O3/c1-33-29(40)37-13-3-12-36(14-15-37)26-9-7-21(17-25(26)35-28(39)20-4-2-5-22(30)16-20)27(38)34-11-10-19-6-8-23(31)18-24(19)32/h2,4-9,16-18H,3,10-15H2,1H3,(H,33,40)(H,34,38)(H,35,39)
InChIKeyLCPHDGFFOIZDGR-UHFFFAOYSA-N
XLogP5.72
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.95
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

2,4-Dichloro-N-[4-(5-dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-benzamide
CID 10838493
CXCR3 Antagonist 6c
CID 11296495
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-isopropyl-1,4-diazepane-1-carboxamide
CID 15604604
4-(4-((4-chlorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604606
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(2-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604688
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(thiophene-2-carboxamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604689
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-cyanobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604773
4-(4-((3-chlorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604774
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-fluorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604856
4-(4-((2-fluorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604859
4-(4-((4-fluorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604934
4-(4-((2,4-dichlorophenethyl)carbamoyl)-2-(3-chlorobenzamido)phenyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 15604935

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide (CID 15604690) is 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide is CNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is LCPHDGFFOIZDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl3N5O3/c1-33-29(40)37-13-3-12-36(14-15-37)26-9-7-21(17-25(26)35-28(39)20-4-2-5-22(30)16-20)27(38)34-11-10-19-6-8-23(31)18-24(19)32/h2,4-9,16-18H,3,10-15H2,1H3,(H,33,40)(H,34,38)(H,35,39).
What are the key properties of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide?
4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 602.95 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 15604690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).