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

C31H32Cl2N6O3 — CID 15604773

IUPAC4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C31H32Cl2N6O3/c1-2-35-31(42)39-14-4-13-38(15-16-39)28-10-8-24(29(40)36-12-11-22-7-9-25(32)19-26(22)33)18-27(28)37-30(41)23-6-3-5-21(17-23)20-34/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,35,42)(H,36,40)(H,37,41)
InChIKeyNSABCIRYOONEOM-UHFFFAOYSA-N
MW607.54 g/mol
LogP5.33
Rot. Bonds8

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

4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 15604773) has the molecular formula C31H32Cl2N6O3 and a molecular weight of 607.54 g/mol. Its IUPAC name is 4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID15604773
Molecular FormulaC31H32Cl2N6O3
Molecular Weight607.54 g/mol
Exact Mass606.19
IUPAC Name4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C31H32Cl2N6O3/c1-2-35-31(42)39-14-4-13-38(15-16-39)28-10-8-24(29(40)36-12-11-22-7-9-25(32)19-26(22)33)18-27(28)37-30(41)23-6-3-5-21(17-23)20-34/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,35,42)(H,36,40)(H,37,41)
InChIKeyNSABCIRYOONEOM-UHFFFAOYSA-N
XLogP5.33
TPSA117.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.54
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 15604773) is 4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of 4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is NSABCIRYOONEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N6O3/c1-2-35-31(42)39-14-4-13-38(15-16-39)28-10-8-24(29(40)36-12-11-22-7-9-25(32)19-26(22)33)18-27(28)37-30(41)23-6-3-5-21(17-23)20-34/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,35,42)(H,36,40)(H,37,41).
What are the key properties of 4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 607.54 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-cyanobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 15604773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).