2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid

C15H21N3O3 — CID 62839047

IUPAC2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid
SMILESCN(C(=O)CN1CCCNCC1)c1ccccc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-17(13-6-3-2-5-12(13)15(20)21)14(19)11-18-9-4-7-16-8-10-18/h2-3,5-6,16H,4,7-11H2,1H3,(H,20,21)
InChIKeyQXTMWKKAJAIQCB-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.64
Rot. Bonds4

About 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid

2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid (PubChem CID 62839047) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid
PubChem CID62839047
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid
SMILESCN(C(=O)CN1CCCNCC1)c1ccccc1C(=O)O
InChIInChI=1S/C15H21N3O3/c1-17(13-6-3-2-5-12(13)15(20)21)14(19)11-18-9-4-7-16-8-10-18/h2-3,5-6,16H,4,7-11H2,1H3,(H,20,21)
InChIKeyQXTMWKKAJAIQCB-UHFFFAOYSA-N
XLogP0.64
TPSA72.88 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 ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-(2-piperazin-1-ylacetyl)amino]benzoic acid
CID 61158983
2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylphenyl)acetamide
CID 62833998
2-[methyl-(2-piperidin-4-ylsulfanylacetyl)amino]benzoic acid
CID 114627152
N-(3-cyanophenyl)-2-(1,4-diazepan-1-yl)-N-methylacetamide
CID 62982489
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838706
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
2-(1,4-diazepan-1-yl)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119906324
2-(1,4-diazepan-1-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 62839206
2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride
CID 119906424
2-(1,4-diazepan-1-yl)-N-methyl-N-(3-methylbutan-2-yl)acetamide
CID 62839862
N-methyl-N-(3-methylthiophen-2-yl)-2-piperazin-1-ylacetamide
CID 115171691
2-(1,4-diazepan-1-yl)-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 62837368

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid?
The IUPAC name of 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid (CID 62839047) is 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid.
What is the SMILES notation for 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid?
The canonical SMILES for 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid is CN(C(=O)CN1CCCNCC1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid?
The InChIKey is QXTMWKKAJAIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17(13-6-3-2-5-12(13)15(20)21)14(19)11-18-9-4-7-16-8-10-18/h2-3,5-6,16H,4,7-11H2,1H3,(H,20,21).
What are the key properties of 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid?
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]benzoic acid is sourced from PubChem (CID 62839047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).