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

C31H34Cl3N5O3 — CID 15604935

IUPAC4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H34Cl3N5O3/c1-2-12-36-31(42)39-15-4-14-38(16-17-39)28-10-8-23(19-27(28)37-30(41)22-5-3-6-24(32)18-22)29(40)35-13-11-21-7-9-25(33)20-26(21)34/h3,5-10,18-20H,2,4,11-17H2,1H3,(H,35,40)(H,36,42)(H,37,41)
InChIKeySIQMVLRGSDUKSD-UHFFFAOYSA-N
MW631.00 g/mol
LogP6.50
Rot. Bonds9

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

4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 15604935) has the molecular formula C31H34Cl3N5O3 and a molecular weight of 631.00 g/mol. Its IUPAC name is 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID15604935
Molecular FormulaC31H34Cl3N5O3
Molecular Weight631.00 g/mol
Exact Mass629.17
IUPAC Name4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H34Cl3N5O3/c1-2-12-36-31(42)39-15-4-14-38(16-17-39)28-10-8-23(19-27(28)37-30(41)22-5-3-6-24(32)18-22)29(40)35-13-11-21-7-9-25(33)20-26(21)34/h3,5-10,18-20H,2,4,11-17H2,1H3,(H,35,40)(H,36,42)(H,37,41)
InChIKeySIQMVLRGSDUKSD-UHFFFAOYSA-N
XLogP6.50
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.00
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide (CID 15604935) is 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=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-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is SIQMVLRGSDUKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl3N5O3/c1-2-12-36-31(42)39-15-4-14-38(16-17-39)28-10-8-23(19-27(28)37-30(41)22-5-3-6-24(32)18-22)29(40)35-13-11-21-7-9-25(33)20-26(21)34/h3,5-10,18-20H,2,4,11-17H2,1H3,(H,35,40)(H,36,42)(H,37,41).
What are the key properties of 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide?
4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 631.00 g/mol, XLogP of 6.50, 9 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-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 15604935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).