1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea

C17H21N3O3 — CID 95163140

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
SMILESC[C@H]1CCC[C@H](C)N1NC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H21N3O3/c1-11-4-3-5-12(2)20(11)19-17(22)18-14-7-8-15-13(10-14)6-9-16(21)23-15/h6-12H,3-5H2,1-2H3,(H2,18,19,22)/t11-,12-/m0/s1
InChIKeyJXZARZAIYDFYJY-RYUDHWBXSA-N
MW315.37 g/mol
LogP3.09
Rot. Bonds2

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea (PubChem CID 95163140) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
PubChem CID95163140
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
SMILESC[C@H]1CCC[C@H](C)N1NC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H21N3O3/c1-11-4-3-5-12(2)20(11)19-17(22)18-14-7-8-15-13(10-14)6-9-16(21)23-15/h6-12H,3-5H2,1-2H3,(H2,18,19,22)/t11-,12-/m0/s1
InChIKeyJXZARZAIYDFYJY-RYUDHWBXSA-N
XLogP3.09
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
CID 95242282
1-(2,6-dimethylpiperidin-1-yl)-3-(4-methoxyphenyl)urea
CID 47139552
1-(4-hydroxyphenyl)-3-(2-oxochromen-6-yl)urea
CID 99832234
(3S)-3-hydroxy-N-(2-oxochromen-6-yl)pyrrolidine-1-carboxamide
CID 111102198
(2-oxochromen-6-yl)carbamic acid
CID 18427920
1-(3-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)urea
CID 71941783
(4R)-N-(2-oxochromen-6-yl)-4-propan-2-ylazepane-1-carboxamide
CID 99808304
1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea
CID 47440425
N-(2-oxochromen-6-yl)piperidine-3-carboxamide;hydrochloride
CID 119300608
N-[4-[(2-oxochromen-6-yl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 134040472
3-(tert-butylsulfonylamino)-N-(2-oxochromen-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 20629589
2-methyl-N-(2-oxochromen-6-yl)butanamide
CID 47294321

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea (CID 95163140) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea is C[C@H]1CCC[C@H](C)N1NC(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea?
The InChIKey is JXZARZAIYDFYJY-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-4-3-5-12(2)20(11)19-17(22)18-14-7-8-15-13(10-14)6-9-16(21)23-15/h6-12H,3-5H2,1-2H3,(H2,18,19,22)/t11-,12-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea has a molecular weight of 315.37 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea is sourced from PubChem (CID 95163140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).