N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide

C29H35ClN4O — CID 71494604

IUPACN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide
SMILESCc1cc(Cl)ccc1C(NC(=O)CN1CCC(C)(NCc2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C29H35ClN4O/c1-21-18-25(30)11-12-26(21)28(23-8-5-4-6-9-23)33-27(35)20-34-16-13-29(3,14-17-34)32-19-24-10-7-15-31-22(24)2/h4-12,15,18,28,32H,13-14,16-17,19-20H2,1-3H3,(H,33,35)
InChIKeyCEXMXHBHDQVKKL-UHFFFAOYSA-N
MW491.08 g/mol
LogP5.20
Rot. Bonds8

About N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide

N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide (PubChem CID 71494604) has the molecular formula C29H35ClN4O and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide
PubChem CID71494604
Molecular FormulaC29H35ClN4O
Molecular Weight491.08 g/mol
Exact Mass490.25
IUPAC NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide
SMILESCc1cc(Cl)ccc1C(NC(=O)CN1CCC(C)(NCc2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C29H35ClN4O/c1-21-18-25(30)11-12-26(21)28(23-8-5-4-6-9-23)33-27(35)20-34-16-13-29(3,14-17-34)32-19-24-10-7-15-31-22(24)2/h4-12,15,18,28,32H,13-14,16-17,19-20H2,1-3H3,(H,33,35)
InChIKeyCEXMXHBHDQVKKL-UHFFFAOYSA-N
XLogP5.20
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]piperazin-1-yl]acetamide
CID 71493334
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide
CID 71247503
N-[(2,4-dimethylphenyl)-phenylmethyl]-2-[4-[2-(2-methyl-3-pyridinyl)ethoxy]phenyl]acetamide
CID 71494462
N-[(2,4-dimethylphenyl)-phenylmethyl]-2-[3-methyl-4-[(2-methyl-3-pyridinyl)methoxy]phenyl]acetamide
CID 71494602
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide
CID 71247097
N-[(4-chlorophenyl)-phenylmethyl]-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 134043087
N-[(4-chlorophenyl)-phenylmethyl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281440
N-[(S)-(2,4-dimethylphenyl)-pyridin-3-ylmethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 95134605
N-(3,4-dichlorophenyl)-2-[4-methyl-4-(methylamino)piperidin-1-yl]acetamide
CID 115305044
ethyl 2-[1-[4-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]phenyl]-2-(2-methyl-3-pyridinyl)ethoxy]acetate
CID 71247934
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide
CID 71247096
N-(3-chlorophenyl)-2-[4-methyl-4-(methylamino)piperidin-1-yl]acetamide
CID 115304932

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide?
The IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide (CID 71494604) is N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide is Cc1cc(Cl)ccc1C(NC(=O)CN1CCC(C)(NCc2cccnc2C)CC1)c1ccccc1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide?
The InChIKey is CEXMXHBHDQVKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O/c1-21-18-25(30)11-12-26(21)28(23-8-5-4-6-9-23)33-27(35)20-34-16-13-29(3,14-17-34)32-19-24-10-7-15-31-22(24)2/h4-12,15,18,28,32H,13-14,16-17,19-20H2,1-3H3,(H,33,35).
What are the key properties of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide?
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide has a molecular weight of 491.08 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[4-methyl-4-[(2-methyl-3-pyridinyl)methylamino]piperidin-1-yl]acetamide is sourced from PubChem (CID 71494604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).