N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide

C27H35N3O4 — CID 22583924

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCOc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H35N3O4/c1-32-23-10-8-22(9-11-23)29-13-15-30(16-14-29)24(18-28-27(31)20-5-3-2-4-6-20)21-7-12-25-26(17-21)34-19-33-25/h7-12,17,20,24H,2-6,13-16,18-19H2,1H3,(H,28,31)
InChIKeyGZKQFQMTVICWQB-UHFFFAOYSA-N
MW465.59 g/mol
LogP3.98
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide

N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 22583924) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
PubChem CID22583924
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCOc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C27H35N3O4/c1-32-23-10-8-22(9-11-23)29-13-15-30(16-14-29)24(18-28-27(31)20-5-3-2-4-6-20)21-7-12-25-26(17-21)34-19-33-25/h7-12,17,20,24H,2-6,13-16,18-19H2,1H3,(H,28,31)
InChIKeyGZKQFQMTVICWQB-UHFFFAOYSA-N
XLogP3.98
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid benzyl ester
CID 11212836
N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 18574682
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-phenyl-carbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10792319
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,6-diethyl-phenylcarbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10839947
3-Benzo[1,3]dioxol-5-yl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide
CID 10961112
3-Benzo[1,3]dioxol-5-yl-2-(3-phenyl-acryloyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11212743
3-Benzo[1,3]dioxol-5-yl-2-(3-phenyl-propynoyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11351010
N-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-5,6-dimethoxy-3-methyl-1H-indene-2-carboxamide
CID 137658819
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)ethanediamide
CID 2265965
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2920590

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide (CID 22583924) is N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide is COc1ccc(N2CCN(C(CNC(=O)C3CCCCC3)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is GZKQFQMTVICWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-32-23-10-8-22(9-11-23)29-13-15-30(16-14-29)24(18-28-27(31)20-5-3-2-4-6-20)21-7-12-25-26(17-21)34-19-33-25/h7-12,17,20,24H,2-6,13-16,18-19H2,1H3,(H,28,31).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide?
N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 465.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 22583924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).