1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C21H27N3O4 — CID 94069805

IUPAC1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1c(NC2CCCCC2)c2ccccc2oc1=O
InChIInChI=1S/C21H27N3O4/c25-20-19(24-21(26)22-13-15-9-6-12-27-15)18(23-14-7-2-1-3-8-14)16-10-4-5-11-17(16)28-20/h4-5,10-11,14-15,23H,1-3,6-9,12-13H2,(H2,22,24,26)/t15-/m0/s1
InChIKeyXKYLMDPMOZLIRH-HNNXBMFYSA-N
MW385.46 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 94069805) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID94069805
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1c(NC2CCCCC2)c2ccccc2oc1=O
InChIInChI=1S/C21H27N3O4/c25-20-19(24-21(26)22-13-15-9-6-12-27-15)18(23-14-7-2-1-3-8-14)16-10-4-5-11-17(16)28-20/h4-5,10-11,14-15,23H,1-3,6-9,12-13H2,(H2,22,24,26)/t15-/m0/s1
InChIKeyXKYLMDPMOZLIRH-HNNXBMFYSA-N
XLogP3.84
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea
CID 50762128
1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 40639404
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-(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-(2-chloro-4-methylphenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 35397238
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2,5-dimethoxyphenyl)urea
CID 22433735
1-cyclohexyl-3-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]urea
CID 134039404
N-[4-(cyclopentylamino)-2-oxochromen-3-yl]-2-(3-fluorophenyl)acetamide
CID 50744190
4-oxo-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]chromene-2-carboxamide
CID 55524189
N-[4-(cyclohexylamino)-2-oxochromen-3-yl]benzenesulfonamide
CID 35397354

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 94069805) is 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea is O=C(NC[C@@H]1CCCO1)Nc1c(NC2CCCCC2)c2ccccc2oc1=O.
What is the InChIKey of 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is XKYLMDPMOZLIRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O4/c25-20-19(24-21(26)22-13-15-9-6-12-27-15)18(23-14-7-2-1-3-8-14)16-10-4-5-11-17(16)28-20/h4-5,10-11,14-15,23H,1-3,6-9,12-13H2,(H2,22,24,26)/t15-/m0/s1.
What are the key properties of 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 385.46 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 94069805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).