3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid

C15H21N3O3 — CID 107274027

IUPAC3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)N1CCCNCC1
InChIInChI=1S/C15H21N3O3/c19-14(20)7-6-12-4-1-2-5-13(12)17-15(21)18-10-3-8-16-9-11-18/h1-2,4-5,16H,3,6-11H2,(H,17,21)(H,19,20)
InChIKeyABDRMRLLJOQBJE-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.53
Rot. Bonds4

About 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid

3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid (PubChem CID 107274027) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid
PubChem CID107274027
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1NC(=O)N1CCCNCC1
InChIInChI=1S/C15H21N3O3/c19-14(20)7-6-12-4-1-2-5-13(12)17-15(21)18-10-3-8-16-9-11-18/h1-2,4-5,16H,3,6-11H2,(H,17,21)(H,19,20)
InChIKeyABDRMRLLJOQBJE-UHFFFAOYSA-N
XLogP1.53
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(aminomethyl)phenyl]piperazine-1-carboxamide
CID 174500073
2-[2-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
CID 62536138
3-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)phenyl]propanoic acid
CID 107274194
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
3-[2-[(2-methylthiomorpholine-4-carbonyl)amino]phenyl]propanoic acid
CID 107274181
N-[2-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161334
3-[3-(piperazine-1-carbonylamino)phenyl]propanoic acid
CID 115340755
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
N-[2-[(2-oxoimidazolidin-1-yl)methyl]phenyl]pyrrolidine-1-carboxamide
CID 166204417
3-[2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)phenyl]propanoic acid
CID 107274049
N-[2-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 70416652

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid (CID 107274027) is 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid is O=C(O)CCc1ccccc1NC(=O)N1CCCNCC1.
What is the InChIKey of 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid?
The InChIKey is ABDRMRLLJOQBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(20)7-6-12-4-1-2-5-13(12)17-15(21)18-10-3-8-16-9-11-18/h1-2,4-5,16H,3,6-11H2,(H,17,21)(H,19,20).
What are the key properties of 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid?
3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-diazepane-1-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 107274027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).