N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide

C28H31N3O2 — CID 46052727

IUPACN-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide
SMILESCc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C28H31N3O2/c1-21-5-4-6-24(17-21)20-31(28(33)25-7-2-3-8-25)26-11-9-22(10-12-26)18-27(32)30-19-23-13-15-29-16-14-23/h4-6,9-17,25H,2-3,7-8,18-20H2,1H3,(H,30,32)
InChIKeyXBVZEQGHNUGDPY-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.97
Rot. Bonds8

About N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide

N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide (PubChem CID 46052727) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide
PubChem CID46052727
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC NameN-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide
SMILESCc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccncc3)cc2)c1
InChIInChI=1S/C28H31N3O2/c1-21-5-4-6-24(17-21)20-31(28(33)25-7-2-3-8-25)26-11-9-22(10-12-26)18-27(32)30-19-23-13-15-29-16-14-23/h4-6,9-17,25H,2-3,7-8,18-20H2,1H3,(H,30,32)
InChIKeyXBVZEQGHNUGDPY-UHFFFAOYSA-N
XLogP4.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-[(4-propan-2-ylphenyl)methylamino]ethyl]phenyl]cyclopentanecarboxamide
CID 170566196
N-[4-[2-(furan-2-ylmethylamino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 46046017
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46046355
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 46046019
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 42856764
(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46052734
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46046353
N-benzyl-N-[4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 46046086
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]cyclopentanecarboxamide
CID 46045707
N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]cyclopentanecarboxamide
CID 42859607
2-[4-[(2-methoxyacetyl)-[(3-methylphenyl)methyl]amino]phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 46046632
N-benzyl-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]cyclopentanecarboxamide
CID 46052504

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide (CID 46052727) is N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide is Cc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccncc3)cc2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide?
The InChIKey is XBVZEQGHNUGDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-21-5-4-6-24(17-21)20-31(28(33)25-7-2-3-8-25)26-11-9-22(10-12-26)18-27(32)30-19-23-13-15-29-16-14-23/h4-6,9-17,25H,2-3,7-8,18-20H2,1H3,(H,30,32).
What are the key properties of N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide?
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 46052727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).