4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide

C31H34Cl3N5O3 — CID 69105577

IUPAC4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(c2ccc(C(=O)NC(Cl)Cc3ccc(Cl)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H34Cl3N5O3/c1-2-13-35-31(42)39-15-4-14-38(16-17-39)27-12-9-23(20-26(27)36-29(40)22-5-3-6-25(33)19-22)30(41)37-28(34)18-21-7-10-24(32)11-8-21/h3,5-12,19-20,28H,2,4,13-18H2,1H3,(H,35,42)(H,36,40)(H,37,41)
InChIKeyHHARHRCMKHWRDZ-UHFFFAOYSA-N
MW631.00 g/mol
LogP6.41
Rot. Bonds9

About 4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide

4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide (PubChem CID 69105577) has the molecular formula C31H34Cl3N5O3 and a molecular weight of 631.00 g/mol. Its IUPAC name is 4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
PubChem CID69105577
Molecular FormulaC31H34Cl3N5O3
Molecular Weight631.00 g/mol
Exact Mass629.17
IUPAC Name4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(c2ccc(C(=O)NC(Cl)Cc3ccc(Cl)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C31H34Cl3N5O3/c1-2-13-35-31(42)39-15-4-14-38(16-17-39)27-12-9-23(20-26(27)36-29(40)22-5-3-6-25(33)19-22)30(41)37-28(34)18-21-7-10-24(32)11-8-21/h3,5-12,19-20,28H,2,4,13-18H2,1H3,(H,35,42)(H,36,40)(H,37,41)
InChIKeyHHARHRCMKHWRDZ-UHFFFAOYSA-N
XLogP6.41
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 ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxamide
CID 69105154
4-[2-[(3-chlorobenzoyl)amino]-4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604934
4-[2-[(3-chlorobenzoyl)amino]-4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605139
4-[2-[(3-chlorobenzoyl)amino]-4-[(2-phenylcyclopropyl)carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15604936
4-[2-[(3-chlorobenzoyl)amino]-4-[[(Z)-3-sulfanylnonadec-10-enyl]carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 87701616
4-(4-acetylpiperazin-1-yl)-3-[(3-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053893
4-[4-(benzylcarbamoyl)-2-(3-chloroanilino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 69407494
4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-[(2-fluorobenzoyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 15605007
3-[(3-chlorobenzoyl)amino]-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]benzoic acid
CID 46285407
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-chlorobenzoyl)amino]benzoyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23764901
4-(3-chlorophenyl)-N-propylpiperazine-1-carboxamide
CID 17444568
4-[2-(3-chloroanilino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 69406989

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide (CID 69105577) is 4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(c2ccc(C(=O)NC(Cl)Cc3ccc(Cl)cc3)cc2NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide?
The InChIKey is HHARHRCMKHWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl3N5O3/c1-2-13-35-31(42)39-15-4-14-38(16-17-39)27-12-9-23(20-26(27)36-29(40)22-5-3-6-25(33)19-22)30(41)37-28(34)18-21-7-10-24(32)11-8-21/h3,5-12,19-20,28H,2,4,13-18H2,1H3,(H,35,42)(H,36,40)(H,37,41).
What are the key properties of 4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide?
4-[2-[(3-chlorobenzoyl)amino]-4-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide has a molecular weight of 631.00 g/mol, XLogP of 6.41, 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-[[1-chloro-2-(4-chlorophenyl)ethyl]carbamoyl]phenyl]-N-propyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 69105577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).