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

C12H23N3O3 — CID 62824119

IUPAC2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCCCNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-2-3-5-13-12(18)15-7-4-6-14(8-9-15)10-11(16)17/h2-10H2,1H3,(H,13,18)(H,16,17)
InChIKeyMLSJGCDVHJBLFK-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.59
Rot. Bonds5

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

2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824119) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824119
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESCCCCNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-2-3-5-13-12(18)15-7-4-6-14(8-9-15)10-11(16)17/h2-10H2,1H3,(H,13,18)(H,16,17)
InChIKeyMLSJGCDVHJBLFK-UHFFFAOYSA-N
XLogP0.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
N-butylaziridine-1-carboxamide
CID 55206947
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62824161
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64575856
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008
2-[4-(2-ethylsulfinylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 113495107
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823976

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (CID 62824119) is 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is CCCCNC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is MLSJGCDVHJBLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-2-3-5-13-12(18)15-7-4-6-14(8-9-15)10-11(16)17/h2-10H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).