4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid

C21H25N3O3 — CID 122010099

IUPAC4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
SMILESCC1CN(Cc2ccccc2)CC1NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25N3O3/c1-15-12-24(13-17-5-3-2-4-6-17)14-19(15)23-21(27)22-11-16-7-9-18(10-8-16)20(25)26/h2-10,15,19H,11-14H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyRNTGXBBZIBOPTC-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.70
Rot. Bonds6

About 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid

4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 122010099) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
PubChem CID122010099
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
SMILESCC1CN(Cc2ccccc2)CC1NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25N3O3/c1-15-12-24(13-17-5-3-2-4-6-17)14-19(15)23-21(27)22-11-16-7-9-18(10-8-16)20(25)26/h2-10,15,19H,11-14H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyRNTGXBBZIBOPTC-UHFFFAOYSA-N
XLogP2.70
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]benzamide
CID 166355412
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
cis-(1S,3R)-3-[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066110
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)urea
CID 124738956
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 129429082
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 129446266
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 129429081
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429508

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid (CID 122010099) is 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid is CC1CN(Cc2ccccc2)CC1NC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is RNTGXBBZIBOPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-12-24(13-17-5-3-2-4-6-17)14-19(15)23-21(27)22-11-16-7-9-18(10-8-16)20(25)26/h2-10,15,19H,11-14H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid?
4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-benzyl-4-methylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122010099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).