N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide

C15H22BrN3O — CID 81359839

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O/c1-12(13-3-5-14(16)6-4-13)18-15(20)11-19-9-2-7-17-8-10-19/h3-6,12,17H,2,7-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyWDJYZHFKXTZVOQ-LBPRGKRZSA-N
MW340.26 g/mol
LogP1.92
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide (PubChem CID 81359839) has the molecular formula C15H22BrN3O and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
PubChem CID81359839
Molecular FormulaC15H22BrN3O
Molecular Weight340.26 g/mol
Exact Mass339.09
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
SMILESC[C@H](NC(=O)CN1CCCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O/c1-12(13-3-5-14(16)6-4-13)18-15(20)11-19-9-2-7-17-8-10-19/h3-6,12,17H,2,7-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyWDJYZHFKXTZVOQ-LBPRGKRZSA-N
XLogP1.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4,7-bis[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 100946771
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 81356922
N-(1-phenylethyl)-2-piperazin-1-ylacetamide
CID 23080516
N-[(1R)-1-(3-bromophenyl)ethyl]-2-piperazin-1-ylacetamide
CID 81376325
2-[4,7-bis[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 11285246
2-(1,4-diazepan-1-yl)-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 81404554
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[1-(4-bromophenyl)ethyl]acetamide
CID 60916302
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8704016
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579
(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934
2-(1,4-diazepan-1-yl)-N-[1-(2,4-dimethylphenyl)ethyl]acetamide
CID 62839015

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide (CID 81359839) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide is C[C@H](NC(=O)CN1CCCNCC1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide?
The InChIKey is WDJYZHFKXTZVOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-12(13-3-5-14(16)6-4-13)18-15(20)11-19-9-2-7-17-8-10-19/h3-6,12,17H,2,7-11H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide has a molecular weight of 340.26 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 81359839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).