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

C19H25N3O3 — CID 98274767

IUPAC1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
SMILESCC[C@H](C)NC(=O)Nc1c(NC2CCCC2)c2ccccc2oc1=O
InChIInChI=1S/C19H25N3O3/c1-3-12(2)20-19(24)22-17-16(21-13-8-4-5-9-13)14-10-6-7-11-15(14)25-18(17)23/h6-7,10-13,21H,3-5,8-9H2,1-2H3,(H2,20,22,24)/t12-/m0/s1
InChIKeyGMJBHCOTABRVRL-LBPRGKRZSA-N
MW343.43 g/mol
LogP4.07
Rot. Bonds5

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

1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea (PubChem CID 98274767) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
PubChem CID98274767
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
SMILESCC[C@H](C)NC(=O)Nc1c(NC2CCCC2)c2ccccc2oc1=O
InChIInChI=1S/C19H25N3O3/c1-3-12(2)20-19(24)22-17-16(21-13-8-4-5-9-13)14-10-6-7-11-15(14)25-18(17)23/h6-7,10-13,21H,3-5,8-9H2,1-2H3,(H2,20,22,24)/t12-/m0/s1
InChIKeyGMJBHCOTABRVRL-LBPRGKRZSA-N
XLogP4.07
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.07
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-butan-2-yl-3-[4-(methylamino)-2-oxochromen-3-yl]urea
CID 50762048
1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 35396976
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 35397277
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94069805
1-(2-chlorophenyl)-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 35397259
1-[4-(cyclohexylamino)-2-oxochromen-3-yl]-3-(2-methoxyphenyl)urea
CID 35396859
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-propan-2-ylurea
CID 6471934
1-(3-acetylphenyl)-3-[4-(cyclohexylamino)-2-oxochromen-3-yl]urea
CID 35396881
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3-fluorophenyl)urea
CID 50763443
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
CID 35397241
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea (CID 98274767) is 1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea is CC[C@H](C)NC(=O)Nc1c(NC2CCCC2)c2ccccc2oc1=O.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
The InChIKey is GMJBHCOTABRVRL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-12(2)20-19(24)22-17-16(21-13-8-4-5-9-13)14-10-6-7-11-15(14)25-18(17)23/h6-7,10-13,21H,3-5,8-9H2,1-2H3,(H2,20,22,24)/t12-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea?
1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea has a molecular weight of 343.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea is sourced from PubChem (CID 98274767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).