2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C17H21N3O4 — CID 119183557

IUPAC2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)c1
InChIInChI=1S/C17H21N3O4/c1-11-3-2-4-12(9-11)18-17(24)20-7-5-19(6-8-20)15(21)13-10-14(13)16(22)23/h2-4,9,13-14H,5-8,10H2,1H3,(H,18,24)(H,22,23)
InChIKeyPCUPJJBXFCTWTQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.39
Rot. Bonds3

About 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 119183557) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID119183557
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1cccc(NC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)c1
InChIInChI=1S/C17H21N3O4/c1-11-3-2-4-12(9-11)18-17(24)20-7-5-19(6-8-20)15(21)13-10-14(13)16(22)23/h2-4,9,13-14H,5-8,10H2,1H3,(H,18,24)(H,22,23)
InChIKeyPCUPJJBXFCTWTQ-UHFFFAOYSA-N
XLogP1.39
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1R,2S)-2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylate
CID 125129936
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
N-(3-methylphenyl)-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109139237
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
2-[4-[(3-chlorophenyl)carbamoyl]-1,4-diazepane-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975732
4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 120988658
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
4-cyclopropylidene-N-(3-methylphenyl)piperidine-1-carboxamide
CID 121187164
4-methyl-2-[(3-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390373
(3S,4R)-3,4-dihydroxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 79411041
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 25437306
1-N,4-N-bis(3-methylphenyl)piperidine-1,4-dicarboxamide
CID 3222755

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 119183557) is 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is Cc1cccc(NC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is PCUPJJBXFCTWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-3-2-4-12(9-11)18-17(24)20-7-5-19(6-8-20)15(21)13-10-14(13)16(22)23/h2-4,9,13-14H,5-8,10H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylphenyl)carbamoyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119183557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).