1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone

C14H20ClN3O — CID 55004147

IUPAC1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H20ClN3O/c1-11(19)18-6-2-5-17(7-8-18)10-12-3-4-13(15)14(16)9-12/h3-4,9H,2,5-8,10,16H2,1H3
InChIKeyYUYQMDUETQVQJF-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.98
Rot. Bonds2

About 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 55004147) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID55004147
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C14H20ClN3O/c1-11(19)18-6-2-5-17(7-8-18)10-12-3-4-13(15)14(16)9-12/h3-4,9H,2,5-8,10,16H2,1H3
InChIKeyYUYQMDUETQVQJF-UHFFFAOYSA-N
XLogP1.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
1-[4-[(5-bromo-2-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 56789122
1-[(3-amino-4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 43169014
1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 112646089
1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 103349966
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-ol
CID 43169013
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
2-(4-methylphenyl)ethyl 4-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 6736613
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 55004147) is 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is YUYQMDUETQVQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-11(19)18-6-2-5-17(7-8-18)10-12-3-4-13(15)14(16)9-12/h3-4,9H,2,5-8,10,16H2,1H3.
What are the key properties of 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 281.79 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55004147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).