N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide

C35H40N4O3 — CID 141254518

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide
SMILESCCOc1ccc(CC2(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cc3)CCNCC2)cc1
InChIInChI=1S/C35H40N4O3/c1-2-42-32-13-7-26(8-14-32)23-35(17-19-37-20-18-35)33(40)29-9-11-30(12-10-29)34(41)38-31-15-21-39(22-16-31)25-28-5-3-27(24-36)4-6-28/h3-14,31,37H,2,15-23,25H2,1H3,(H,38,41)
InChIKeyHMCMBRKRLNHODP-UHFFFAOYSA-N
MW564.73 g/mol
LogP5.15
Rot. Bonds10

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide (PubChem CID 141254518) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide
PubChem CID141254518
Molecular FormulaC35H40N4O3
Molecular Weight564.73 g/mol
Exact Mass564.31
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide
SMILESCCOc1ccc(CC2(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cc3)CCNCC2)cc1
InChIInChI=1S/C35H40N4O3/c1-2-42-32-13-7-26(8-14-32)23-35(17-19-37-20-18-35)33(40)29-9-11-30(12-10-29)34(41)38-31-15-21-39(22-16-31)25-28-5-3-27(24-36)4-6-28/h3-14,31,37H,2,15-23,25H2,1H3,(H,38,41)
InChIKeyHMCMBRKRLNHODP-UHFFFAOYSA-N
XLogP5.15
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 55959674
4-cyano-N-(1-ethylpiperidin-4-yl)benzamide
CID 9091097
4-cyano-N-[1-[(6-ethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]benzamide
CID 53185237
4-acetylbenzoic acid;bis(4-acetyl-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]benzamide);N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-1-carbonyl]benzamide;deuterio(fluoro)methane
CID 160676217
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710665
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
ethyl 4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 17473701
N-(1-benzylpiperidin-4-yl)-4-(2-methoxyethoxy)benzamide
CID 17176539
4-ethoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453188
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
4-cyano-N-[(3R)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]benzamide
CID 95107205
N-[1-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxybenzamide
CID 89260620

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide (CID 141254518) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide is CCOc1ccc(CC2(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cc3)CCNCC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide?
The InChIKey is HMCMBRKRLNHODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3/c1-2-42-32-13-7-26(8-14-32)23-35(17-19-37-20-18-35)33(40)29-9-11-30(12-10-29)34(41)38-31-15-21-39(22-16-31)25-28-5-3-27(24-36)4-6-28/h3-14,31,37H,2,15-23,25H2,1H3,(H,38,41).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide has a molecular weight of 564.73 g/mol, XLogP of 5.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-4-[4-[(4-ethoxyphenyl)methyl]piperidine-4-carbonyl]benzamide is sourced from PubChem (CID 141254518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).