1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide

C21H31ClN4O3 — CID 646224

IUPAC1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)NC1(C(=O)NCCCN2CCOCC2)CCCCC1
InChIInChI=1S/C21H31ClN4O3/c22-17-5-7-18(8-6-17)24-20(28)25-21(9-2-1-3-10-21)19(27)23-11-4-12-26-13-15-29-16-14-26/h5-8H,1-4,9-16H2,(H,23,27)(H2,24,25,28)
InChIKeyYBFYVJOHPDSLSS-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.00
Rot. Bonds7

About 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide

1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide (PubChem CID 646224) has the molecular formula C21H31ClN4O3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
PubChem CID646224
Molecular FormulaC21H31ClN4O3
Molecular Weight422.96 g/mol
Exact Mass422.21
IUPAC Name1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)NC1(C(=O)NCCCN2CCOCC2)CCCCC1
InChIInChI=1S/C21H31ClN4O3/c22-17-5-7-18(8-6-17)24-20(28)25-21(9-2-1-3-10-21)19(27)23-11-4-12-26-13-15-29-16-14-26/h5-8H,1-4,9-16H2,(H,23,27)(H2,24,25,28)
InChIKeyYBFYVJOHPDSLSS-UHFFFAOYSA-N
XLogP3.00
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide (CID 646224) is 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(Cl)cc1)NC1(C(=O)NCCCN2CCOCC2)CCCCC1.
What is the InChIKey of 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
The InChIKey is YBFYVJOHPDSLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O3/c22-17-5-7-18(8-6-17)24-20(28)25-21(9-2-1-3-10-21)19(27)23-11-4-12-26-13-15-29-16-14-26/h5-8H,1-4,9-16H2,(H,23,27)(H2,24,25,28).
What are the key properties of 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide?
1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide has a molecular weight of 422.96 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 646224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).