3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea

C23H32N4O — CID 55457360

IUPAC3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N4O/c1-25(2)22-11-9-20(10-12-22)17-26(3)23(28)24-21-13-15-27(16-14-21)18-19-7-5-4-6-8-19/h4-12,21H,13-18H2,1-3H3,(H,24,28)
InChIKeyUYNUJKLJOVRFFB-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.56
Rot. Bonds6

About 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea

3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea (PubChem CID 55457360) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
PubChem CID55457360
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N4O/c1-25(2)22-11-9-20(10-12-22)17-26(3)23(28)24-21-13-15-27(16-14-21)18-19-7-5-4-6-8-19/h4-12,21H,13-18H2,1-3H3,(H,24,28)
InChIKeyUYNUJKLJOVRFFB-UHFFFAOYSA-N
XLogP3.56
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-N-(1-benzylpiperidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 90316616
4-[(1-benzylpiperidin-4-yl)methyl]-N,N-dimethylaniline;(E)-but-2-enedioic acid
CID 19390935
3-(1-benzylpiperidin-4-yl)-1,1-bis(prop-2-enyl)urea
CID 127574650
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 121498866
(1R)-N-(1-benzylpiperidin-4-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 2712549
1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
CID 62699468
1-benzyl-1-methyl-3-(oxolan-3-yl)urea
CID 115759352
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 1076471
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-(2,2-difluoroethyl)-1-methylurea
CID 56825884
3-[4-(dimethylamino)phenyl]-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
CID 91791895
3-(1-benzylpiperidin-3-yl)-1-(furan-3-ylmethyl)-1-methylurea
CID 119070085
1-[[4-(dimethylamino)phenyl]methyl]-N-(3-methylbut-2-enyl)piperidin-4-amine
CID 71496545

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The IUPAC name of 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea (CID 55457360) is 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea.
What is the SMILES notation for 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The canonical SMILES for 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea is CN(Cc1ccc(N(C)C)cc1)C(=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
The InChIKey is UYNUJKLJOVRFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-25(2)22-11-9-20(10-12-22)17-26(3)23(28)24-21-13-15-27(16-14-21)18-19-7-5-4-6-8-19/h4-12,21H,13-18H2,1-3H3,(H,24,28).
What are the key properties of 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea?
3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea has a molecular weight of 380.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea is sourced from PubChem (CID 55457360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).