1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea

C21H19ClN2O3 — CID 47049679

IUPAC1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)N(Cc3ccc(Cl)cc3)C3CC3)ccc12
InChIInChI=1S/C21H19ClN2O3/c1-13-10-20(25)27-19-11-16(6-9-18(13)19)23-21(26)24(17-7-8-17)12-14-2-4-15(22)5-3-14/h2-6,9-11,17H,7-8,12H2,1H3,(H,23,26)
InChIKeyANTUIJPGOJGYRE-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.95
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea

1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea (PubChem CID 47049679) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea
PubChem CID47049679
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)N(Cc3ccc(Cl)cc3)C3CC3)ccc12
InChIInChI=1S/C21H19ClN2O3/c1-13-10-20(25)27-19-11-16(6-9-18(13)19)23-21(26)24(17-7-8-17)12-14-2-4-15(22)5-3-14/h2-6,9-11,17H,7-8,12H2,1H3,(H,23,26)
InChIKeyANTUIJPGOJGYRE-UHFFFAOYSA-N
XLogP4.95
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2675768
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-(pyridin-4-ylmethyl)urea
CID 24535898
N-(4-methyl-2-oxochromen-7-yl)-2-(piperidin-4-ylamino)acetamide
CID 134131876
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
(3R)-1-(4-chlorobenzoyl)-N-(4-methyl-2-oxochromen-7-yl)piperidine-3-carboxamide
CID 94672087
1-cyclopropyl-3-(3-fluoro-4-methylphenyl)-1-(pyridin-4-ylmethyl)urea
CID 51080120
N-(4-methyl-2-oxochromen-7-yl)adamantane-1-carboxamide
CID 26053155
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 24524756
azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
CID 170653162
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757
N-(4-methyl-2-oxochromen-7-yl)-2-naphthalen-2-ylacetamide
CID 26878478
1-[[4-(4-chlorophenoxy)phenyl]methyl]-1-cycloheptyl-3-(2,4,6-trimethylphenyl)urea
CID 67698698

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea (CID 47049679) is 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea is Cc1cc(=O)oc2cc(NC(=O)N(Cc3ccc(Cl)cc3)C3CC3)ccc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea?
The InChIKey is ANTUIJPGOJGYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13-10-20(25)27-19-11-16(6-9-18(13)19)23-21(26)24(17-7-8-17)12-14-2-4-15(22)5-3-14/h2-6,9-11,17H,7-8,12H2,1H3,(H,23,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea?
1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea has a molecular weight of 382.85 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-cyclopropyl-3-(4-methyl-2-oxochromen-7-yl)urea is sourced from PubChem (CID 47049679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).