3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid

C15H21N3O3 — CID 62635338

IUPAC3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCCN1CCCC1
InChIInChI=1S/C15H21N3O3/c1-11-10-12(14(19)20)4-5-13(11)17-15(21)16-6-9-18-7-2-3-8-18/h4-5,10H,2-3,6-9H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyIPAWQKPVEMEBNM-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.91
Rot. Bonds5

About 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid

3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid (PubChem CID 62635338) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
PubChem CID62635338
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCCN1CCCC1
InChIInChI=1S/C15H21N3O3/c1-11-10-12(14(19)20)4-5-13(11)17-15(21)16-6-9-18-7-2-3-8-18/h4-5,10H,2-3,6-9H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyIPAWQKPVEMEBNM-UHFFFAOYSA-N
XLogP1.91
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 28785867
4-(2-imidazol-1-ylethylcarbamoylamino)-3-methylbenzoic acid
CID 61461928
4-hydrazinyl-3-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63212242
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862
3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021097
3-methyl-4-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957941
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
CID 62634462
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097
2-[2-(2-pyrrolidin-1-ylethylcarbamoylamino)phenyl]acetic acid
CID 62636200
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid (CID 62635338) is 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)NCCN1CCCC1.
What is the InChIKey of 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid?
The InChIKey is IPAWQKPVEMEBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-10-12(14(19)20)4-5-13(11)17-15(21)16-6-9-18-7-2-3-8-18/h4-5,10H,2-3,6-9H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid?
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62635338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).