1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea

C18H28N4O — CID 124615698

IUPAC1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea
SMILESC=C(C)CN(C)C(=O)NC1CCN([C@H](C)c2ccncc2)CC1
InChIInChI=1S/C18H28N4O/c1-14(2)13-21(4)18(23)20-17-7-11-22(12-8-17)15(3)16-5-9-19-10-6-16/h5-6,9-10,15,17H,1,7-8,11-13H2,2-4H3,(H,20,23)/t15-/m1/s1
InChIKeyMPKJHDUWFONEQS-OAHLLOKOSA-N
MW316.45 g/mol
LogP2.82
Rot. Bonds5

About 1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea

1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea (PubChem CID 124615698) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea
PubChem CID124615698
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea
SMILESC=C(C)CN(C)C(=O)NC1CCN([C@H](C)c2ccncc2)CC1
InChIInChI=1S/C18H28N4O/c1-14(2)13-21(4)18(23)20-17-7-11-22(12-8-17)15(3)16-5-9-19-10-6-16/h5-6,9-10,15,17H,1,7-8,11-13H2,2-4H3,(H,20,23)/t15-/m1/s1
InChIKeyMPKJHDUWFONEQS-OAHLLOKOSA-N
XLogP2.82
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.82
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-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea?
The IUPAC name of 1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea (CID 124615698) is 1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea is C=C(C)CN(C)C(=O)NC1CCN([C@H](C)c2ccncc2)CC1.
What is the InChIKey of 1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea?
The InChIKey is MPKJHDUWFONEQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14(2)13-21(4)18(23)20-17-7-11-22(12-8-17)15(3)16-5-9-19-10-6-16/h5-6,9-10,15,17H,1,7-8,11-13H2,2-4H3,(H,20,23)/t15-/m1/s1.
What are the key properties of 1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea?
1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea has a molecular weight of 316.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methylprop-2-enyl)-3-[1-[(1R)-1-pyridin-4-ylethyl]piperidin-4-yl]urea is sourced from PubChem (CID 124615698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).