1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C17H24N4O4 — CID 122091939

IUPAC1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCNC(=O)Nc1ccc(C)c(NC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C17H24N4O4/c1-4-18-15(24)19-12-6-5-11(2)13(9-12)20-16(25)21-8-7-17(3,10-21)14(22)23/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,25)(H,22,23)(H2,18,19,24)
InChIKeyPYIXEUKAJCYQOQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.46
Rot. Bonds4

About 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122091939) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122091939
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCNC(=O)Nc1ccc(C)c(NC(=O)N2CCC(C)(C(=O)O)C2)c1
InChIInChI=1S/C17H24N4O4/c1-4-18-15(24)19-12-6-5-11(2)13(9-12)20-16(25)21-8-7-17(3,10-21)14(22)23/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,25)(H,22,23)(H2,18,19,24)
InChIKeyPYIXEUKAJCYQOQ-UHFFFAOYSA-N
XLogP2.46
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[[2-methyl-5-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076054
1-[(2,5-dimethylphenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135826
1-[[1-(ethylcarbamoyl)-2,3-dihydroindol-6-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085501
3-methyl-1-[[2-methyl-5-(2-methylpyrazol-3-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122092574
1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
1-[[3-(2,2-difluoroethoxy)-4-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078854
1-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075521
1-[(2-ethyl-6-methylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145953
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607
3-methyl-1-[[3-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079804
4-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoylamino]butanoic acid
CID 122091932
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122091939) is 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CCNC(=O)Nc1ccc(C)c(NC(=O)N2CCC(C)(C(=O)O)C2)c1.
What is the InChIKey of 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PYIXEUKAJCYQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-4-18-15(24)19-12-6-5-11(2)13(9-12)20-16(25)21-8-7-17(3,10-21)14(22)23/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,25)(H,22,23)(H2,18,19,24).
What are the key properties of 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(ethylcarbamoylamino)-2-methylphenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122091939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).