1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C20H31N3O — CID 808435

IUPAC1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N(C)C2CCN(C)CC2)c1
InChIInChI=1S/C20H31N3O/c1-15(2)16-8-7-9-17(14-16)20(3,4)21-19(24)23(6)18-10-12-22(5)13-11-18/h7-9,14,18H,1,10-13H2,2-6H3,(H,21,24)
InChIKeyZQSOONZLEXDKBF-UHFFFAOYSA-N
MW329.49 g/mol
LogP3.69
Rot. Bonds4

About 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 808435) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID808435
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)N(C)C2CCN(C)CC2)c1
InChIInChI=1S/C20H31N3O/c1-15(2)16-8-7-9-17(14-16)20(3,4)21-19(24)23(6)18-10-12-22(5)13-11-18/h7-9,14,18H,1,10-13H2,2-6H3,(H,21,24)
InChIKeyZQSOONZLEXDKBF-UHFFFAOYSA-N
XLogP3.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Vestipitant
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4-benzhydryl-N-butylpiperazine-1-carboxamide
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(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
2-(N-Butylcarbamoyl)-1,2,3,4-tetrahydroisoquinoline
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4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
CID 1358608
N-benzyl-4-cyclopentylpiperazine-1-carboxamide
CID 40012125
1-Adamantan-1-yl-3-(1-benzyl-piperidin-4-yl)-urea
CID 2955557
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
1-(1-Benzyl-piperidin-4-yl)-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 9950165

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 808435) is 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)N(C)C2CCN(C)CC2)c1.
What is the InChIKey of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is ZQSOONZLEXDKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-15(2)16-8-7-9-17(14-16)20(3,4)21-19(24)23(6)18-10-12-22(5)13-11-18/h7-9,14,18H,1,10-13H2,2-6H3,(H,21,24).
What are the key properties of 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 329.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-methylpiperidin-4-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 808435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).