1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea

C18H25N3O — CID 96542989

IUPAC1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea
SMILESC#CCNC(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C18H25N3O/c1-4-11-19-18(22)20(3)17-10-12-21(13-15(17)2)14-16-8-6-5-7-9-16/h1,5-9,15,17H,10-14H2,2-3H3,(H,19,22)/t15-,17+/m1/s1
InChIKeyUFZQCSMMCUVROU-WBVHZDCISA-N
MW299.42 g/mol
LogP2.17
Rot. Bonds4

About 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea

1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea (PubChem CID 96542989) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea
PubChem CID96542989
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea
SMILESC#CCNC(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@H]1C
InChIInChI=1S/C18H25N3O/c1-4-11-19-18(22)20(3)17-10-12-21(13-15(17)2)14-16-8-6-5-7-9-16/h1,5-9,15,17H,10-14H2,2-3H3,(H,19,22)/t15-,17+/m1/s1
InChIKeyUFZQCSMMCUVROU-WBVHZDCISA-N
XLogP2.17
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzyl-3-methylpiperidin-4-yl)-1-methyl-3-prop-2-ynylurea
CID 71848262
N-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-N-methyl-2-(methylamino)acetamide
CID 125145982
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 96533749
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 98773676
N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-2-ethoxy-N-methylacetamide
CID 124730164
1-(1-benzyl-3-methylpiperidin-4-yl)-3-[3-chloro-2-(2-methoxyethoxy)phenyl]-1-methylurea
CID 71847774
N-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-N,4-dimethylthiadiazole-5-carboxamide
CID 100624175
1-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]-3-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 53235419
1-[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-[3-(2-oxoimidazolidin-1-yl)phenyl]urea
CID 96533752
(1-benzyl-3-methylpiperidin-4-yl)methanol
CID 130927897
N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]-N-methyl-2-(2-oxopiperazin-1-yl)acetamide
CID 125146001

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea?
The IUPAC name of 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea (CID 96542989) is 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea.
What is the SMILES notation for 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea?
The canonical SMILES for 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea is C#CCNC(=O)N(C)[C@H]1CCN(Cc2ccccc2)C[C@H]1C.
What is the InChIKey of 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea?
The InChIKey is UFZQCSMMCUVROU-WBVHZDCISA-N. The full InChI is InChI=1S/C18H25N3O/c1-4-11-19-18(22)20(3)17-10-12-21(13-15(17)2)14-16-8-6-5-7-9-16/h1,5-9,15,17H,10-14H2,2-3H3,(H,19,22)/t15-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea?
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea has a molecular weight of 299.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea is sourced from PubChem (CID 96542989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).