4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

C19H21N3O4 — CID 166394212

IUPAC4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)C1CCC(C(=O)O)CC1)c1ccccc1-n1cccc1
InChIInChI=1S/C19H21N3O4/c23-17(13-7-9-14(10-8-13)19(25)26)20-21-18(24)15-5-1-2-6-16(15)22-11-3-4-12-22/h1-6,11-14H,7-10H2,(H,20,23)(H,21,24)(H,25,26)
InChIKeyBQBUFAKPZASXTL-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.13
Rot. Bonds4

About 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid

4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 166394212) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID166394212
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NNC(=O)C1CCC(C(=O)O)CC1)c1ccccc1-n1cccc1
InChIInChI=1S/C19H21N3O4/c23-17(13-7-9-14(10-8-13)19(25)26)20-21-18(24)15-5-1-2-6-16(15)22-11-3-4-12-22/h1-6,11-14H,7-10H2,(H,20,23)(H,21,24)(H,25,26)
InChIKeyBQBUFAKPZASXTL-UHFFFAOYSA-N
XLogP2.13
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-[(2-pyrrol-1-ylbenzoyl)amino]thiourea
CID 4774855
N'-(2-pyrrol-1-ylbenzoyl)-2-(trifluoromethyl)benzohydrazide
CID 4807808
N'-(2-methylsulfanylbenzoyl)-2-pyrrol-1-ylbenzohydrazide
CID 4807845
N'-(cyclopropanecarbonyl)-2-methylsulfanylbenzohydrazide
CID 26798777
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
N'-(3-methylbenzoyl)-2-pyrrol-1-ylbenzohydrazide
CID 1481245
2-amino-N'-(cyclopentanecarbonyl)benzohydrazide
CID 101455065
N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide
CID 9314013
N'-[2-(2-chlorophenoxy)acetyl]-2-pyrrol-1-ylbenzohydrazide
CID 9314043
N'-(cyclopropanecarbonyl)-4-phenylbenzohydrazide
CID 833146
2-methylsulfanyl-N'-(2-pyrrol-1-ylbenzoyl)pyridine-3-carbohydrazide
CID 7996121
N-[2-oxo-2-[2-(2-pyrrol-1-ylbenzoyl)hydrazinyl]ethyl]adamantane-1-carboxamide
CID 4807831

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid (CID 166394212) is 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is O=C(NNC(=O)C1CCC(C(=O)O)CC1)c1ccccc1-n1cccc1.
What is the InChIKey of 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BQBUFAKPZASXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-17(13-7-9-14(10-8-13)19(25)26)20-21-18(24)15-5-1-2-6-16(15)22-11-3-4-12-22/h1-6,11-14H,7-10H2,(H,20,23)(H,21,24)(H,25,26).
What are the key properties of 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-pyrrol-1-ylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166394212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).