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

C15H21N3O3 — CID 62833287

IUPAC4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)CN2CCCNCC2)ccc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-11-9-12(3-4-13(11)15(20)21)17-14(19)10-18-7-2-5-16-6-8-18/h3-4,9,16H,2,5-8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyRLTZOLUQVTURQS-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.93
Rot. Bonds4

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

4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid (PubChem CID 62833287) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
PubChem CID62833287
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)CN2CCCNCC2)ccc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-11-9-12(3-4-13(11)15(20)21)17-14(19)10-18-7-2-5-16-6-8-18/h3-4,9,16H,2,5-8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyRLTZOLUQVTURQS-UHFFFAOYSA-N
XLogP0.93
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 62838704
N-(3,4-dimethylphenyl)-2-piperazin-1-ylacetamide;hydrochloride
CID 132965081
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
2-(1,4-diazepan-1-yl)-N-[3-(dimethylamino)-4-methylphenyl]acetamide
CID 115377407
N-(4-chloro-3-methylphenyl)-2-piperazin-1-ylacetamide
CID 45032288
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide;hydrochloride
CID 119906632
2-(1,4-diazepan-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 43162514

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid (CID 62833287) is 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid is Cc1cc(NC(=O)CN2CCCNCC2)ccc1C(=O)O.
What is the InChIKey of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid?
The InChIKey is RLTZOLUQVTURQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-9-12(3-4-13(11)15(20)21)17-14(19)10-18-7-2-5-16-6-8-18/h3-4,9,16H,2,5-8,10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid?
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 62833287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).