1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane

C28H40N4O — CID 142124695

IUPAC1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane
SMILESC=C(CN1CCC(N(C)C(=O)Nc2ccc(-c3ccccc3)cc2)CC1)NC1CC1.CCC
InChIInChI=1S/C25H32N4O.C3H8/c1-19(26-22-12-13-22)18-29-16-14-24(15-17-29)28(2)25(30)27-23-10-8-21(9-11-23)20-6-4-3-5-7-20;1-3-2/h3-11,22,24,26H,1,12-18H2,2H3,(H,27,30);3H2,1-2H3
InChIKeyUDBQYSAJVVQWBM-UHFFFAOYSA-N
MW448.66 g/mol
LogP5.96
Rot. Bonds7

About 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane

1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane (PubChem CID 142124695) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane.

Molecular Properties

Compound Name1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane
PubChem CID142124695
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC Name1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane
SMILESC=C(CN1CCC(N(C)C(=O)Nc2ccc(-c3ccccc3)cc2)CC1)NC1CC1.CCC
InChIInChI=1S/C25H32N4O.C3H8/c1-19(26-22-12-13-22)18-29-16-14-24(15-17-29)28(2)25(30)27-23-10-8-21(9-11-23)20-6-4-3-5-7-20;1-3-2/h3-11,22,24,26H,1,12-18H2,2H3,(H,27,30);3H2,1-2H3
InChIKeyUDBQYSAJVVQWBM-UHFFFAOYSA-N
XLogP5.96
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane with MolForge

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Related Compounds

N-cyclopropyl-2-[4-[methyl-[(4-phenylphenyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 20782512
1-(1-benzylsulfonylpiperidin-4-yl)-1-methyl-3-(4-phenylphenyl)urea
CID 20782228
1-(4-hydroxyiminocyclohexyl)-1-methyl-3-(4-phenylphenyl)urea
CID 20782268
N-[4-[[4-(3,5-difluorophenyl)phenyl]carbamoyl-methylamino]cyclohexyl]acetamide
CID 20782503
1-methyl-3-(4-phenylphenyl)-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]urea
CID 20782294
1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782233
1-methyl-3-(4-phenylphenyl)-1-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 20782286
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea
CID 20782245
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 60510320
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-2,2-dimethylpropanamide
CID 3220730
1-(1-benzylazetidin-3-yl)-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782225

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane?
The IUPAC name of 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane (CID 142124695) is 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane.
What is the SMILES notation for 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane?
The canonical SMILES for 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane is C=C(CN1CCC(N(C)C(=O)Nc2ccc(-c3ccccc3)cc2)CC1)NC1CC1.CCC.
What is the InChIKey of 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane?
The InChIKey is UDBQYSAJVVQWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O.C3H8/c1-19(26-22-12-13-22)18-29-16-14-24(15-17-29)28(2)25(30)27-23-10-8-21(9-11-23)20-6-4-3-5-7-20;1-3-2/h3-11,22,24,26H,1,12-18H2,2H3,(H,27,30);3H2,1-2H3.
What are the key properties of 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane?
1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane has a molecular weight of 448.66 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(cyclopropylamino)prop-2-enyl]piperidin-4-yl]-1-methyl-3-(4-phenylphenyl)urea;propane is sourced from PubChem (CID 142124695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).