N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide

C13H18BrN3O — CID 18070461

IUPACN-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O/c14-11-2-4-12(5-3-11)16-13(18)10-17-8-1-6-15-7-9-17/h2-5,15H,1,6-10H2,(H,16,18)
InChIKeyCCJOIGVUWOYZOP-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.68
Rot. Bonds3

About N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide

N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide (PubChem CID 18070461) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
PubChem CID18070461
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC NameN-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O/c14-11-2-4-12(5-3-11)16-13(18)10-17-8-1-6-15-7-9-17/h2-5,15H,1,6-10H2,(H,16,18)
InChIKeyCCJOIGVUWOYZOP-UHFFFAOYSA-N
XLogP1.68
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide;hydrochloride
CID 119906632
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
N-(4-hydroxyphenyl)-2-piperazin-1-ylacetamide
CID 60850914
N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 82868382
N-(4-bromophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetamide
CID 120853962
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 62838704
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 62833287

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide (CID 18070461) is N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide is O=C(CN1CCCNCC1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide?
The InChIKey is CCJOIGVUWOYZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-11-2-4-12(5-3-11)16-13(18)10-17-8-1-6-15-7-9-17/h2-5,15H,1,6-10H2,(H,16,18).
What are the key properties of N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide?
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide has a molecular weight of 312.21 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 18070461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).