4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C17H22ClN3O4 — CID 122076486

IUPAC4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H22ClN3O4/c1-2-15(22)19-12-7-8-13(18)14(9-12)21-17(25)20-11-5-3-10(4-6-11)16(23)24/h7-11H,2-6H2,1H3,(H,19,22)(H,23,24)(H2,20,21,25)
InChIKeyRVLIZIARVQPLDT-UHFFFAOYSA-N
MW367.83 g/mol
LogP3.45
Rot. Bonds5

About 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122076486) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122076486
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H22ClN3O4/c1-2-15(22)19-12-7-8-13(18)14(9-12)21-17(25)20-11-5-3-10(4-6-11)16(23)24/h7-11H,2-6H2,1H3,(H,19,22)(H,23,24)(H2,20,21,25)
InChIKeyRVLIZIARVQPLDT-UHFFFAOYSA-N
XLogP3.45
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-(cyclopentylamino)phenyl]propanamide
CID 43679054
N-[2-chloro-5-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 43701431
4-[[3-(propanoylamino)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 119229392
4-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122077420
N-[3-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-4-methylphenyl]propanamide
CID 47041686
2-chloro-N-cyclopentyl-5-(propanoylamino)benzamide
CID 50875940
2-amino-N-[2-chloro-5-(cyclohexylcarbamoylamino)phenyl]acetamide
CID 39184480
4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122075076
N-[2-chloro-5-(propanoylamino)phenyl]-2-(cyclopropylmethoxy)propanamide
CID 48521300
N-[4-chloro-3-[[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]amino]phenyl]butanamide
CID 112800272
4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092526
N-[4-chloro-3-[(2-methylcyclopentyl)amino]phenyl]propanamide
CID 65044068

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122076486) is 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is CCC(=O)Nc1ccc(Cl)c(NC(=O)NC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is RVLIZIARVQPLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-2-15(22)19-12-7-8-13(18)14(9-12)21-17(25)20-11-5-3-10(4-6-11)16(23)24/h7-11H,2-6H2,1H3,(H,19,22)(H,23,24)(H2,20,21,25).
What are the key properties of 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 367.83 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122076486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).