4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide

C33H39N3O3 — CID 44532853

IUPAC4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide
SMILESCCc1ccc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(OCCO)c1
InChIInChI=1S/C33H39N3O3/c1-2-25-7-14-31(32(23-25)39-22-21-37)29-15-19-36(20-16-29)18-4-3-17-35-33(38)30-12-10-28(11-13-30)27-8-5-26(24-34)6-9-27/h5-14,23,29,37H,2-4,15-22H2,1H3,(H,35,38)
InChIKeyQEZHGKPEQBZVOR-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.55
Rot. Bonds12

About 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide

4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide (PubChem CID 44532853) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide
PubChem CID44532853
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Name4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide
SMILESCCc1ccc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(OCCO)c1
InChIInChI=1S/C33H39N3O3/c1-2-25-7-14-31(32(23-25)39-22-21-37)29-15-19-36(20-16-29)18-4-3-17-35-33(38)30-12-10-28(11-13-30)27-8-5-26(24-34)6-9-27/h5-14,23,29,37H,2-4,15-22H2,1H3,(H,35,38)
InChIKeyQEZHGKPEQBZVOR-UHFFFAOYSA-N
XLogP5.55
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride
CID 44532852
N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 44532847
4-(4-cyanophenyl)-N-[4-[4-(4-hydroxy-2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
CID 44532908
N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide
CID 91111367
2-(4-cyanophenyl)-N-[4-[4-[1-(2-hydroxyethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 58657930
4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750
4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2-(cyclopropylmethoxy)-4-methylphenyl]piperidin-1-yl]butyl]benzamide
CID 44532603
4-cyano-N-(3-ethoxypropyl)benzamide
CID 24708113
2-(4-cyanophenyl)-N-[4-[4-(1-cyclopropyl-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]-4-prop-2-enyl-1,3-thiazole-5-carboxamide;ethane;molecular hydrogen
CID 142849828
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
4-cyano-N-decylbenzamide
CID 14179073
N-[4-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-phenylbenzamide
CID 18797048

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide (CID 44532853) is 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide is CCc1ccc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(OCCO)c1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
The InChIKey is QEZHGKPEQBZVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-2-25-7-14-31(32(23-25)39-22-21-37)29-15-19-36(20-16-29)18-4-3-17-35-33(38)30-12-10-28(11-13-30)27-8-5-26(24-34)6-9-27/h5-14,23,29,37H,2-4,15-22H2,1H3,(H,35,38).
What are the key properties of 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide?
4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide has a molecular weight of 525.69 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).