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

C15H21N3O3 — CID 62823044

IUPAC2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
SMILESNc1ccc(CC(=O)N2CCCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C15H21N3O3/c16-13-4-2-12(3-5-13)10-14(19)18-7-1-6-17(8-9-18)11-15(20)21/h2-5H,1,6-11,16H2,(H,20,21)
InChIKeyRSXPNQWQUHIIIH-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.43
Rot. Bonds4

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

2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823044) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62823044
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid
SMILESNc1ccc(CC(=O)N2CCCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C15H21N3O3/c16-13-4-2-12(3-5-13)10-14(19)18-7-1-6-17(8-9-18)11-15(20)21/h2-5H,1,6-11,16H2,(H,20,21)
InChIKeyRSXPNQWQUHIIIH-UHFFFAOYSA-N
XLogP0.43
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
2-(4-aminophenyl)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 119836881
2-(4-aminophenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837247
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(4-aminophenyl)-1-[4-(cyclohexylmethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119843108
2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826832
1-(azetidin-1-yl)-2-(3,4-diaminophenyl)ethanone
CID 54082676
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid (CID 62823044) is 2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid is Nc1ccc(CC(=O)N2CCCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is RSXPNQWQUHIIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-13-4-2-12(3-5-13)10-14(19)18-7-1-6-17(8-9-18)11-15(20)21/h2-5H,1,6-11,16H2,(H,20,21).
What are the key properties of 2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).