1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea

C23H30ClN3O — CID 134797024

IUPAC1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea
SMILESCc1ccc(-c2cccc(CN3CCCC(NC(=O)NC(C)C)C3)c2)cc1Cl
InChIInChI=1S/C23H30ClN3O/c1-16(2)25-23(28)26-21-8-5-11-27(15-21)14-18-6-4-7-19(12-18)20-10-9-17(3)22(24)13-20/h4,6-7,9-10,12-13,16,21H,5,8,11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyHCCXKFIGMWQJQQ-UHFFFAOYSA-N
MW399.97 g/mol
LogP4.99
Rot. Bonds5

About 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea

1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea (PubChem CID 134797024) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea
PubChem CID134797024
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea
SMILESCc1ccc(-c2cccc(CN3CCCC(NC(=O)NC(C)C)C3)c2)cc1Cl
InChIInChI=1S/C23H30ClN3O/c1-16(2)25-23(28)26-21-8-5-11-27(15-21)14-18-6-4-7-19(12-18)20-10-9-17(3)22(24)13-20/h4,6-7,9-10,12-13,16,21H,5,8,11,14-15H2,1-3H3,(H2,25,26,28)
InChIKeyHCCXKFIGMWQJQQ-UHFFFAOYSA-N
XLogP4.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.97
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Cumyluron
CID 11709249
1-[1-(3-Chloro-benzyl)-piperidin-4-yl]-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10667579
N-(2,4-dichlorobenzyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 42647178
4-((4-Chlorophenyl)(2,4-dichlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44176908
N-Cyclohexyl-4-[(2,4-dichlorophenyl)(p-tolyl)methyl]piperazine-1-carboxamide
CID 44177373
N-cyclohexyl-4-[(S)-(2,4-dichlorophenyl)-(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 56930624
3-[4-[2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1,1-dimethylurea
CID 146025779
N-benzhydryl-4-[(2,3-dichlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11512086
N-benzhydryl-4-[(2-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11620221
N-benzhydryl-4-[(3-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 11663287
3-(1-(3-Chlorobenzyl)-piperidin-4-yl)-5-phenyl-5-cyclohexyl-imidazolidin-2-one
CID 16124705
N-Butyl-4-[(2,4-dichlorophenyl)(phenyl)methyl]piperazine-1-carboxamide
CID 44177148

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea (CID 134797024) is 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea is Cc1ccc(-c2cccc(CN3CCCC(NC(=O)NC(C)C)C3)c2)cc1Cl.
What is the InChIKey of 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea?
The InChIKey is HCCXKFIGMWQJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-16(2)25-23(28)26-21-8-5-11-27(15-21)14-18-6-4-7-19(12-18)20-10-9-17(3)22(24)13-20/h4,6-7,9-10,12-13,16,21H,5,8,11,14-15H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea?
1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea has a molecular weight of 399.97 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 134797024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).