N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide

C26H30N2O5 — CID 3216713

IUPACN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cc(OC)cc(OC)c1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O5/c1-5-24(29)28(20-15-22(32-3)17-23(16-20)33-4)25(18-11-13-21(31-2)14-12-18)26(30)27-19-9-7-6-8-10-19/h1,11-17,19,25H,6-10H2,2-4H3,(H,27,30)
InChIKeySHPAWQCYOLAQLW-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.87
Rot. Bonds8

About N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide

N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide (PubChem CID 3216713) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
PubChem CID3216713
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC NameN-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide
SMILESC#CC(=O)N(c1cc(OC)cc(OC)c1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1
InChIInChI=1S/C26H30N2O5/c1-5-24(29)28(20-15-22(32-3)17-23(16-20)33-4)25(18-11-13-21(31-2)14-12-18)26(30)27-19-9-7-6-8-10-19/h1,11-17,19,25H,6-10H2,2-4H3,(H,27,30)
InChIKeySHPAWQCYOLAQLW-UHFFFAOYSA-N
XLogP3.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-cyclohexyl-2-(3,5-dimethoxy-N-(2-thiophen-2-ylacetyl)anilino)-2-(4-hydroxyphenyl)acetamide
CID 1168246
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 44546043
(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 51439690
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174254
N-[(1S)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(2-methylphenyl)prop-2-ynamide
CID 1466138
N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]prop-2-ynamide
CID 58241186
N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]prop-2-ynamide
CID 1466116
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 3184738
N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)furan-2-carboxamide
CID 1441925
N-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3195911
2-[benzyl(methyl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 122174537
2-(N-[2-(benzotriazol-1-yl)acetyl]-3,5-dimethoxyanilino)-N-cyclohexyl-2-(3,4-dimethoxyphenyl)acetamide
CID 3181738

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide (CID 3216713) is N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide is C#CC(=O)N(c1cc(OC)cc(OC)c1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide?
The InChIKey is SHPAWQCYOLAQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-24(29)28(20-15-22(32-3)17-23(16-20)33-4)25(18-11-13-21(31-2)14-12-18)26(30)27-19-9-7-6-8-10-19/h1,11-17,19,25H,6-10H2,2-4H3,(H,27,30).
What are the key properties of N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide?
N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide has a molecular weight of 450.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)prop-2-ynamide is sourced from PubChem (CID 3216713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).