N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide

C28H38N4O2 — CID 55746666

IUPACN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)C3CCCN(C(=O)c4ccc(C)cc4)C3)cc2)CC1
InChIInChI=1S/C28H38N4O2/c1-3-30-15-17-31(18-16-30)20-24-10-8-23(9-11-24)19-29-27(33)26-5-4-14-32(21-26)28(34)25-12-6-22(2)7-13-25/h6-13,26H,3-5,14-21H2,1-2H3,(H,29,33)
InChIKeyPWLRKXBVKVRNCA-UHFFFAOYSA-N
MW462.64 g/mol
LogP3.30
Rot. Bonds7

About N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 55746666) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
PubChem CID55746666
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
SMILESCCN1CCN(Cc2ccc(CNC(=O)C3CCCN(C(=O)c4ccc(C)cc4)C3)cc2)CC1
InChIInChI=1S/C28H38N4O2/c1-3-30-15-17-31(18-16-30)20-24-10-8-23(9-11-24)19-29-27(33)26-5-4-14-32(21-26)28(34)25-12-6-22(2)7-13-25/h6-13,26H,3-5,14-21H2,1-2H3,(H,29,33)
InChIKeyPWLRKXBVKVRNCA-UHFFFAOYSA-N
XLogP3.30
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorobenzoyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55454977
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
1-(4-chlorobenzoyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24549508
1-(2-chlorobenzoyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50804467
N-(1-benzylpiperidin-4-yl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46404586
1-[(4-methylphenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 43917349
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]cyclopentanecarboxamide
CID 18119554
1-(4-chlorobenzoyl)-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 55708364
1-(3,5-dimethylbenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46488775
(3R)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 51948137
1-(4-methylbenzoyl)-N-[4-(pyrazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 55970448
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55622639

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide (CID 55746666) is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide is CCN1CCN(Cc2ccc(CNC(=O)C3CCCN(C(=O)c4ccc(C)cc4)C3)cc2)CC1.
What is the InChIKey of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
The InChIKey is PWLRKXBVKVRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2/c1-3-30-15-17-31(18-16-30)20-24-10-8-23(9-11-24)19-29-27(33)26-5-4-14-32(21-26)28(34)25-12-6-22(2)7-13-25/h6-13,26H,3-5,14-21H2,1-2H3,(H,29,33).
What are the key properties of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide?
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 462.64 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 55746666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).