4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide

C19H21Cl2N3O — CID 2795983

IUPAC4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21Cl2N3O/c20-16-11-17(21)13-18(12-16)22-19(25)24-8-4-7-23(9-10-24)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14H2,(H,22,25)
InChIKeyCWSDZVKPMONNSH-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.73
Rot. Bonds3

About 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide

4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 2795983) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID2795983
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H21Cl2N3O/c20-16-11-17(21)13-18(12-16)22-19(25)24-8-4-7-23(9-10-24)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14H2,(H,22,25)
InChIKeyCWSDZVKPMONNSH-UHFFFAOYSA-N
XLogP4.73
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Pencycuron
CID 91692
N-(4-Chlorobenzyl)-N'-phenylurea
CID 4150009
1-Benzyl-3-(2,5-dichlorophenyl)urea
CID 234245
1-Benzyl-3-(4-chlorophenyl)urea
CID 730667
1-{3-[(3,5-Dichlorobenzyl)amino]propyl}-3-Phenylurea
CID 57339424
1-(2,3-Dichlorophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 4994857
1-(2-Chlorophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 24768229
1-(2,5-Dichlorophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 24768231
NAcM-OPT
CID 126711307
1-(3,5-Dichlorophenyl)-3-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
CID 25263865
1-(4-Chlorophenyl)-3-phenethylurea
CID 482058
N-(3-chlorophenyl)-N'-(2-phenylethyl)urea
CID 791966

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide (CID 2795983) is 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is CWSDZVKPMONNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O/c20-16-11-17(21)13-18(12-16)22-19(25)24-8-4-7-23(9-10-24)14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14H2,(H,22,25).
What are the key properties of 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide?
4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 378.30 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3,5-dichlorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2795983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).