1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea

C17H26N4O — CID 95614231

IUPAC1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC=CCN1CCC(NC(=O)N(C)[C@H](C)c2cccnc2)CC1
InChIInChI=1S/C17H26N4O/c1-4-10-21-11-7-16(8-12-21)19-17(22)20(3)14(2)15-6-5-9-18-13-15/h4-6,9,13-14,16H,1,7-8,10-12H2,2-3H3,(H,19,22)/t14-/m1/s1
InChIKeyHXADZJUFZHKTBB-CQSZACIVSA-N
MW302.42 g/mol
LogP2.43
Rot. Bonds5

About 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea

1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea (PubChem CID 95614231) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea
PubChem CID95614231
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC=CCN1CCC(NC(=O)N(C)[C@H](C)c2cccnc2)CC1
InChIInChI=1S/C17H26N4O/c1-4-10-21-11-7-16(8-12-21)19-17(22)20(3)14(2)15-6-5-9-18-13-15/h4-6,9,13-14,16H,1,7-8,10-12H2,2-3H3,(H,19,22)/t14-/m1/s1
InChIKeyHXADZJUFZHKTBB-CQSZACIVSA-N
XLogP2.43
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea (CID 95614231) is 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea is C=CCN1CCC(NC(=O)N(C)[C@H](C)c2cccnc2)CC1.
What is the InChIKey of 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea?
The InChIKey is HXADZJUFZHKTBB-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N4O/c1-4-10-21-11-7-16(8-12-21)19-17(22)20(3)14(2)15-6-5-9-18-13-15/h4-6,9,13-14,16H,1,7-8,10-12H2,2-3H3,(H,19,22)/t14-/m1/s1.
What are the key properties of 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea?
1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea has a molecular weight of 302.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-prop-2-enylpiperidin-4-yl)-1-[(1R)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 95614231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).