(Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane

C33H44ClN3O2 — CID 145107795

IUPAC(Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane
SMILESC/C=C\C.CC.O=C(NC(c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C27H30ClN3O2.C4H8.C2H6/c28-23-12-10-21(11-13-23)26(25-9-4-5-16-29-25)30-27(32)22-14-18-31(19-15-22)17-6-20-33-24-7-2-1-3-8-24;1-3-4-2;1-2/h1-5,7-13,16,22,26H,6,14-15,17-20H2,(H,30,32);3-4H,1-2H3;1-2H3/b;4-3-;
InChIKeyUSUUVHJFOLMMII-LWFKIUJUSA-N
MW550.19 g/mol
LogP7.73
Rot. Bonds9

About (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane

(Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane (PubChem CID 145107795) has the molecular formula C33H44ClN3O2 and a molecular weight of 550.19 g/mol. Its IUPAC name is (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane.

Molecular Properties

Compound Name(Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane
PubChem CID145107795
Molecular FormulaC33H44ClN3O2
Molecular Weight550.19 g/mol
Exact Mass549.31
IUPAC Name(Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane
SMILESC/C=C\C.CC.O=C(NC(c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C27H30ClN3O2.C4H8.C2H6/c28-23-12-10-21(11-13-23)26(25-9-4-5-16-29-25)30-27(32)22-14-18-31(19-15-22)17-6-20-33-24-7-2-1-3-8-24;1-3-4-2;1-2/h1-5,7-13,16,22,26H,6,14-15,17-20H2,(H,30,32);3-4H,1-2H3;1-2H3/b;4-3-;
InChIKeyUSUUVHJFOLMMII-LWFKIUJUSA-N
XLogP7.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.19
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 137423539
1-[2-(3-chlorophenoxy)ethyl]-N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 137423514
(4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 161097139
1-(2-phenoxyethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 137423471
N-[(S)-(2-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 137423554
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 137423495
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,6-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413311
N-[(4-chlorophenyl)-(2-methylphenyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;ethane
CID 145107785
N-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121427392
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 137423552
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,4-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413281
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]ethyl]piperidine-4-carboxamide
CID 137423714

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane?
The IUPAC name of (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane (CID 145107795) is (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane.
What is the SMILES notation for (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane?
The canonical SMILES for (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane is C/C=C\C.CC.O=C(NC(c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCCOc2ccccc2)CC1.
What is the InChIKey of (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane?
The InChIKey is USUUVHJFOLMMII-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H30ClN3O2.C4H8.C2H6/c28-23-12-10-21(11-13-23)26(25-9-4-5-16-29-25)30-27(32)22-14-18-31(19-15-22)17-6-20-33-24-7-2-1-3-8-24;1-3-4-2;1-2/h1-5,7-13,16,22,26H,6,14-15,17-20H2,(H,30,32);3-4H,1-2H3;1-2H3/b;4-3-;.
What are the key properties of (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane?
(Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane has a molecular weight of 550.19 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane is sourced from PubChem (CID 145107795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).