2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid

C14H27N3O3 — CID 62823391

IUPAC2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESNCCCCCCC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H27N3O3/c15-7-4-2-1-3-6-13(18)17-9-5-8-16(10-11-17)12-14(19)20/h1-12,15H2,(H,19,20)
InChIKeySQAHPJQGFDSOII-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.51
Rot. Bonds8

About 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823391) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823391
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid
SMILESNCCCCCCC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C14H27N3O3/c15-7-4-2-1-3-6-13(18)17-9-5-8-16(10-11-17)12-14(19)20/h1-12,15H2,(H,19,20)
InChIKeySQAHPJQGFDSOII-UHFFFAOYSA-N
XLogP0.51
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218302
7-amino-1-pyrrolidin-1-ylheptan-1-one
CID 24707646
1-[4-(5-aminopentyl)-1,4-diazepan-1-yl]hexan-1-one
CID 43252098
2-(4-heptanoylpiperazin-1-yl)acetic acid
CID 43521357
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253151
2-[4-(5-amino-4-methylpentanoyl)-1,4-diazepan-1-yl]acetic acid
CID 82011803
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]butan-1-one
CID 43251859
2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid
CID 55118909
6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
CID 174378277
7-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]heptan-1-one
CID 119836686
2-[4-(5-aminopentyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43253082
(2S)-2-amino-6-[4-(carboxymethyl)piperazin-1-yl]-6-oxohexanoic acid
CID 169025152

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid (CID 62823391) is 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid is NCCCCCCC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is SQAHPJQGFDSOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c15-7-4-2-1-3-6-13(18)17-9-5-8-16(10-11-17)12-14(19)20/h1-12,15H2,(H,19,20).
What are the key properties of 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 285.39 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-aminoheptanoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).