ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate

C29H33N3O3 — CID 22241124

IUPACethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(c1ccc(C#CCN(C)c2cccc(C#N)c2)cc1C)C1CCCC1
InChIInChI=1S/C29H33N3O3/c1-4-35-29(34)17-16-28(33)32(25-11-5-6-12-25)27-15-14-23(19-22(27)2)10-8-18-31(3)26-13-7-9-24(20-26)21-30/h7,9,13-15,19-20,25H,4-6,11-12,16-18H2,1-3H3
InChIKeyVICPVCYUUPVUTF-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.97
Rot. Bonds8

About ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate

ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate (PubChem CID 22241124) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate
PubChem CID22241124
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Nameethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(c1ccc(C#CCN(C)c2cccc(C#N)c2)cc1C)C1CCCC1
InChIInChI=1S/C29H33N3O3/c1-4-35-29(34)17-16-28(33)32(25-11-5-6-12-25)27-15-14-23(19-22(27)2)10-8-18-31(3)26-13-7-9-24(20-26)21-30/h7,9,13-15,19-20,25H,4-6,11-12,16-18H2,1-3H3
InChIKeyVICPVCYUUPVUTF-UHFFFAOYSA-N
XLogP4.97
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[3-(3-carbamimidoyl-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate;hydrochloride
CID 22241137
ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate
CID 22241051
ethyl 2-(2-chloro-4-cyano-N-cyclopropylanilino)acetate
CID 63092793
ethyl 2-(4-cyano-N-ethyl-2-methylanilino)acetate
CID 55031101
N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
CID 62780707
3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
CID 171541289
4-[cyclopropyl(methyl)amino]-3-methylbenzonitrile
CID 60928920
N-(3-cyanophenyl)-N,2,2-trimethylcyclopentane-1-carboxamide
CID 104917093
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
ethyl 4-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-N-cyclobutyl-2,5-dimethylanilino]-4-oxobutanoate
CID 18404956
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
N-(3-cyanophenyl)-4-ethoxy-N-methylbutanamide
CID 78974691

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate (CID 22241124) is ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(c1ccc(C#CCN(C)c2cccc(C#N)c2)cc1C)C1CCCC1.
What is the InChIKey of ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate?
The InChIKey is VICPVCYUUPVUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-4-35-29(34)17-16-28(33)32(25-11-5-6-12-25)27-15-14-23(19-22(27)2)10-8-18-31(3)26-13-7-9-24(20-26)21-30/h7,9,13-15,19-20,25H,4-6,11-12,16-18H2,1-3H3.
What are the key properties of ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate?
ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate has a molecular weight of 471.60 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(3-cyano-N-methylanilino)prop-1-ynyl]-N-cyclopentyl-2-methylanilino]-4-oxobutanoate is sourced from PubChem (CID 22241124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).