1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea

C21H20ClN3O3 — CID 35397259

IUPAC1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
SMILESO=C(Nc1ccccc1Cl)Nc1c(NC2CCCC2)c2ccccc2oc1=O
InChIInChI=1S/C21H20ClN3O3/c22-15-10-4-5-11-16(15)24-21(27)25-19-18(23-13-7-1-2-8-13)14-9-3-6-12-17(14)28-20(19)26/h3-6,9-13,23H,1-2,7-8H2,(H2,24,25,27)
InChIKeyBDSYGDKXBSRHMO-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.44
Rot. Bonds4

About 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea

1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea (PubChem CID 35397259) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
PubChem CID35397259
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
SMILESO=C(Nc1ccccc1Cl)Nc1c(NC2CCCC2)c2ccccc2oc1=O
InChIInChI=1S/C21H20ClN3O3/c22-15-10-4-5-11-16(15)24-21(27)25-19-18(23-13-7-1-2-8-13)14-9-3-6-12-17(14)28-20(19)26/h3-6,9-13,23H,1-2,7-8H2,(H2,24,25,27)
InChIKeyBDSYGDKXBSRHMO-UHFFFAOYSA-N
XLogP5.44
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 35397238
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2-methoxyphenyl)urea
CID 35396859
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3-fluorophenyl)urea
CID 50763443
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2,5-dimethoxyphenyl)urea
CID 22433735
1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 98274767
1-(3-acetylphenyl)-3-[4-(cyclohexylamino)-2-oxochromen-3-yl]urea
CID 35396881
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
CID 35397241
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-2-(3-fluorophenyl)acetamide
CID 50744190
N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
CID 35397354
1-[4-(methylamino)-2-oxochromen-3-yl]-3-(2-methylphenyl)urea
CID 39735085
N-(2-chlorophenyl)-2-[3-[2-(cyclopentylamino)-2-oxoethyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 71821888
1-(2-chlorophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436699

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea (CID 35397259) is 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea is O=C(Nc1ccccc1Cl)Nc1c(NC2CCCC2)c2ccccc2oc1=O.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
The InChIKey is BDSYGDKXBSRHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-15-10-4-5-11-16(15)24-21(27)25-19-18(23-13-7-1-2-8-13)14-9-3-6-12-17(14)28-20(19)26/h3-6,9-13,23H,1-2,7-8H2,(H2,24,25,27).
What are the key properties of 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea has a molecular weight of 397.86 g/mol, XLogP of 5.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea is sourced from PubChem (CID 35397259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).