N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine

C37H53ClN4O — CID 174660156

IUPACN-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine
SMILESCCN(CC)C(c1nc(Cc2ccccc2)c(N2C(C)CCCC2C)o1)C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C37H53ClN4O/c1-7-41(8-2)35(31-19-17-29(18-20-31)34(40(5)6)30-21-23-32(38)24-22-30)36-39-33(25-28-15-10-9-11-16-28)37(43-36)42-26(3)13-12-14-27(42)4/h9-11,15-16,21-24,26-27,29,31,34-35H,7-8,12-14,17-20,25H2,1-6H3
InChIKeySABVJXSNZDCKBI-UHFFFAOYSA-N
MW605.31 g/mol
LogP9.18
Rot. Bonds11

About N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine

N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine (PubChem CID 174660156) has the molecular formula C37H53ClN4O and a molecular weight of 605.31 g/mol. Its IUPAC name is N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine
PubChem CID174660156
Molecular FormulaC37H53ClN4O
Molecular Weight605.31 g/mol
Exact Mass604.39
IUPAC NameN-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine
SMILESCCN(CC)C(c1nc(Cc2ccccc2)c(N2C(C)CCCC2C)o1)C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1
InChIInChI=1S/C37H53ClN4O/c1-7-41(8-2)35(31-19-17-29(18-20-31)34(40(5)6)30-21-23-32(38)24-22-30)36-39-33(25-28-15-10-9-11-16-28)37(43-36)42-26(3)13-12-14-27(42)4/h9-11,15-16,21-24,26-27,29,31,34-35H,7-8,12-14,17-20,25H2,1-6H3
InChIKeySABVJXSNZDCKBI-UHFFFAOYSA-N
XLogP9.18
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.31
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine (CID 174660156) is N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine is CCN(CC)C(c1nc(Cc2ccccc2)c(N2C(C)CCCC2C)o1)C1CCC(C(c2ccc(Cl)cc2)N(C)C)CC1.
What is the InChIKey of N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine?
The InChIKey is SABVJXSNZDCKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53ClN4O/c1-7-41(8-2)35(31-19-17-29(18-20-31)34(40(5)6)30-21-23-32(38)24-22-30)36-39-33(25-28-15-10-9-11-16-28)37(43-36)42-26(3)13-12-14-27(42)4/h9-11,15-16,21-24,26-27,29,31,34-35H,7-8,12-14,17-20,25H2,1-6H3.
What are the key properties of N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine?
N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine has a molecular weight of 605.31 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzyl-5-(2,6-dimethylpiperidin-1-yl)-1,3-oxazol-2-yl]-[4-[(4-chlorophenyl)-(dimethylamino)methyl]cyclohexyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 174660156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).