1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C15H21N3O3 — CID 115436780

IUPAC1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1ccccc1NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H21N3O3/c16-11-6-2-3-7-12(11)18-14(21)17-10-15(13(19)20)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10,16H2,(H,19,20)(H2,17,18,21)
InChIKeyZCZYASDPQHXJRX-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.43
Rot. Bonds4

About 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436780) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436780
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESNc1ccccc1NC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C15H21N3O3/c16-11-6-2-3-7-12(11)18-14(21)17-10-15(13(19)20)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10,16H2,(H,19,20)(H2,17,18,21)
InChIKeyZCZYASDPQHXJRX-UHFFFAOYSA-N
XLogP2.43
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[[(2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433938
1-(2-aminophenyl)-3-benzylurea
CID 86135193
1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446379
1-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436319
1-[[(2,3,4-trifluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446301
1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446443
1-[[(4-iodophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436676
1-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115433544
1-[(pyridin-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436667
1-[(2-sulfamoylanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436037
1-[[(3-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433937
1-[(thiophen-3-ylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436981

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 115436780) is 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is Nc1ccccc1NC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZCZYASDPQHXJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-11-6-2-3-7-12(11)18-14(21)17-10-15(13(19)20)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10,16H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).