5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid

C13H25N3O3 — CID 82846036

IUPAC5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)CN1CCCNCC1
InChIInChI=1S/C13H25N3O3/c1-11(4-2-5-13(18)19)15-12(17)10-16-8-3-6-14-7-9-16/h11,14H,2-10H2,1H3,(H,15,17)(H,18,19)
InChIKeyQWQHQPZCMSBUBV-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.04
Rot. Bonds7

About 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid

5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid (PubChem CID 82846036) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid
PubChem CID82846036
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)CN1CCCNCC1
InChIInChI=1S/C13H25N3O3/c1-11(4-2-5-13(18)19)15-12(17)10-16-8-3-6-14-7-9-16/h11,14H,2-10H2,1H3,(H,15,17)(H,18,19)
InChIKeyQWQHQPZCMSBUBV-UHFFFAOYSA-N
XLogP0.04
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(3-methylbutan-2-yl)acetamide;hydrochloride
CID 119906862
N-(1-cyclohexylethyl)-2-(1,4-diazepan-1-yl)acetamide
CID 55121307
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 81073099
N-[(1R)-1-cyclohexylethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81386070
2-[(2-piperazin-1-ylacetyl)amino]propanoic acid
CID 61157899
methyl 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-3-methylbutanoate
CID 62839439
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylpropanoic acid
CID 62833118
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
3-[[[2-(1,4-diazepan-1-yl)acetyl]amino]methyl]pentanoic acid
CID 81073298
2-(1,4-diazepan-1-yl)-N-(7-methyloctyl)acetamide
CID 62839599
2-(1,4-diazepan-1-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 81356922

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid (CID 82846036) is 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)CN1CCCNCC1.
What is the InChIKey of 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is QWQHQPZCMSBUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-11(4-2-5-13(18)19)15-12(17)10-16-8-3-6-14-7-9-16/h11,14H,2-10H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid?
5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 271.36 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1,4-diazepan-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 82846036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).