1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea

C20H27N3O4 — CID 125158157

IUPAC1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
SMILESCc1cc2oc(=O)cc(C)c2cc1NC(=O)NCCN1CCCC[C@H]1CO
InChIInChI=1S/C20H27N3O4/c1-13-10-19(25)27-18-9-14(2)17(11-16(13)18)22-20(26)21-6-8-23-7-4-3-5-15(23)12-24/h9-11,15,24H,3-8,12H2,1-2H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyUUDLEFZPOJBSEP-HNNXBMFYSA-N
MW373.45 g/mol
LogP2.38
Rot. Bonds5

About 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea

1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea (PubChem CID 125158157) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
PubChem CID125158157
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
SMILESCc1cc2oc(=O)cc(C)c2cc1NC(=O)NCCN1CCCC[C@H]1CO
InChIInChI=1S/C20H27N3O4/c1-13-10-19(25)27-18-9-14(2)17(11-16(13)18)22-20(26)21-6-8-23-7-4-3-5-15(23)12-24/h9-11,15,24H,3-8,12H2,1-2H3,(H2,21,22,26)/t15-/m0/s1
InChIKeyUUDLEFZPOJBSEP-HNNXBMFYSA-N
XLogP2.38
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.38
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-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea
CID 125172194
1-(3-chloro-2-fluorophenyl)-3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118774897
2-[4-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N-methylacetamide
CID 125171086
N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide
CID 50968737
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 94776898
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea
CID 118783725
3-[2-[2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]-N,N-dimethylpropanamide
CID 125168091
1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea
CID 97283901
3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]propanoic acid
CID 131943947
1-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-naphthalen-1-ylurea
CID 95318276
N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-6-methyl-4-oxo-1H-pyridine-2-carboxamide
CID 121497077

Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The IUPAC name of 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea (CID 125158157) is 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea is Cc1cc2oc(=O)cc(C)c2cc1NC(=O)NCCN1CCCC[C@H]1CO.
What is the InChIKey of 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The InChIKey is UUDLEFZPOJBSEP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13-10-19(25)27-18-9-14(2)17(11-16(13)18)22-20(26)21-6-8-23-7-4-3-5-15(23)12-24/h9-11,15,24H,3-8,12H2,1-2H3,(H2,21,22,26)/t15-/m0/s1.
What are the key properties of 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea has a molecular weight of 373.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea is sourced from PubChem (CID 125158157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).