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

C23H25N3O5 — CID 35397241

IUPAC1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C23H25N3O5/c1-29-18-12-11-15(13-19(18)30-2)25-23(28)26-21-20(24-14-7-3-4-8-14)16-9-5-6-10-17(16)31-22(21)27/h5-6,9-14,24H,3-4,7-8H2,1-2H3,(H2,25,26,28)
InChIKeyZAFQANSDJBNGCX-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.81
Rot. Bonds6

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

1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea (PubChem CID 35397241) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
PubChem CID35397241
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C23H25N3O5/c1-29-18-12-11-15(13-19(18)30-2)25-23(28)26-21-20(24-14-7-3-4-8-14)16-9-5-6-10-17(16)31-22(21)27/h5-6,9-14,24H,3-4,7-8H2,1-2H3,(H2,25,26,28)
InChIKeyZAFQANSDJBNGCX-UHFFFAOYSA-N
XLogP4.81
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2-methoxyphenyl)urea
CID 35396859
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2,5-dimethoxyphenyl)urea
CID 22433735
1-(3-acetylphenyl)-3-[4-(cyclohexylamino)-2-oxochromen-3-yl]urea
CID 35396881
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 35397277
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3-fluorophenyl)urea
CID 50763443
1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 35397259
1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 98274767
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94069805
1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea
CID 6471218
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide
CID 50778699
N-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-methoxybenzenesulfonamide
CID 50778823
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide
CID 17252009

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea (CID 35397241) is 1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1OC.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea?
The InChIKey is ZAFQANSDJBNGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-29-18-12-11-15(13-19(18)30-2)25-23(28)26-21-20(24-14-7-3-4-8-14)16-9-5-6-10-17(16)31-22(21)27/h5-6,9-14,24H,3-4,7-8H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea?
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea has a molecular weight of 423.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea is sourced from PubChem (CID 35397241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).