4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid

C14H19N3O3 — CID 61405190

IUPAC4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N1CCNCC1
InChIInChI=1S/C14H19N3O3/c1-16(14(20)17-8-6-15-7-9-17)10-11-2-4-12(5-3-11)13(18)19/h2-5,15H,6-10H2,1H3,(H,18,19)
InChIKeyUDNVXGCJHHCSAH-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.84
Rot. Bonds3

About 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid

4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 61405190) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID61405190
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)N1CCNCC1
InChIInChI=1S/C14H19N3O3/c1-16(14(20)17-8-6-15-7-9-17)10-11-2-4-12(5-3-11)13(18)19/h2-5,15H,6-10H2,1H3,(H,18,19)
InChIKeyUDNVXGCJHHCSAH-UHFFFAOYSA-N
XLogP0.84
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
4-[[(4-aminopiperidine-1-carbonyl)-methylamino]methyl]benzoic acid
CID 61402615
4-[[3,6-dihydro-2H-pyridine-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 114411559
N-methyl-N-(1H-pyrrol-3-ylmethyl)piperazine-1-carboxamide
CID 115171585
N-[(3-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 28802293
4-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]benzoic acid
CID 134584439
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[2-hydroxyethyl(piperazine-1-carbonyl)amino]benzoic acid
CID 61405513
N-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperazine-1-carboxamide
CID 61438456
N-[[4-(aminomethyl)phenyl]methyl]-N-methylazepane-1-carboxamide
CID 79152363
4-[(piperazine-1-carbonylamino)methyl]benzoic acid
CID 61405049

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid (CID 61405190) is 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)N1CCNCC1.
What is the InChIKey of 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is UDNVXGCJHHCSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16(14(20)17-8-6-15-7-9-17)10-11-2-4-12(5-3-11)13(18)19/h2-5,15H,6-10H2,1H3,(H,18,19).
What are the key properties of 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid?
4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 61405190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).