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

C22H22ClN3O3 — CID 35397238

IUPAC1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
SMILESCc1ccc(NC(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)c(Cl)c1
InChIInChI=1S/C22H22ClN3O3/c1-13-10-11-17(16(23)12-13)25-22(28)26-20-19(24-14-6-2-3-7-14)15-8-4-5-9-18(15)29-21(20)27/h4-5,8-12,14,24H,2-3,6-7H2,1H3,(H2,25,26,28)
InChIKeyAESOZTTZYVOFMR-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.75
Rot. Bonds4

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

1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea (PubChem CID 35397238) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
PubChem CID35397238
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
SMILESCc1ccc(NC(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)c(Cl)c1
InChIInChI=1S/C22H22ClN3O3/c1-13-10-11-17(16(23)12-13)25-22(28)26-20-19(24-14-6-2-3-7-14)15-8-4-5-9-18(15)29-21(20)27/h4-5,8-12,14,24H,2-3,6-7H2,1H3,(H2,25,26,28)
InChIKeyAESOZTTZYVOFMR-UHFFFAOYSA-N
XLogP5.75
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea (CID 35397238) is 1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea is Cc1ccc(NC(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
The InChIKey is AESOZTTZYVOFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-13-10-11-17(16(23)12-13)25-22(28)26-20-19(24-14-6-2-3-7-14)15-8-4-5-9-18(15)29-21(20)27/h4-5,8-12,14,24H,2-3,6-7H2,1H3,(H2,25,26,28).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea has a molecular weight of 411.89 g/mol, XLogP of 5.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea is sourced from PubChem (CID 35397238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).