N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide

C27H34ClN3O2 — CID 89247221

IUPACN'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide
SMILESC=C(c1cc(Cl)ccc1NC(=O)CCC(=O)N(C)Cc1ccccc1)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C27H34ClN3O2/c1-19-14-20(2)17-31(16-19)21(3)24-15-23(28)10-11-25(24)29-26(32)12-13-27(33)30(4)18-22-8-6-5-7-9-22/h5-11,15,19-20H,3,12-14,16-18H2,1-2,4H3,(H,29,32)/t19-,20+
InChIKeyOVWVNAXATBWCLC-BGYRXZFFSA-N
MW468.04 g/mol
LogP5.67
Rot. Bonds8

About N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide

N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide (PubChem CID 89247221) has the molecular formula C27H34ClN3O2 and a molecular weight of 468.04 g/mol. Its IUPAC name is N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide.

Molecular Properties

Compound NameN'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide
PubChem CID89247221
Molecular FormulaC27H34ClN3O2
Molecular Weight468.04 g/mol
Exact Mass467.23
IUPAC NameN'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide
SMILESC=C(c1cc(Cl)ccc1NC(=O)CCC(=O)N(C)Cc1ccccc1)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C27H34ClN3O2/c1-19-14-20(2)17-31(16-19)21(3)24-15-23(28)10-11-25(24)29-26(32)12-13-27(33)30(4)18-22-8-6-5-7-9-22/h5-11,15,19-20H,3,12-14,16-18H2,1-2,4H3,(H,29,32)/t19-,20+
InChIKeyOVWVNAXATBWCLC-BGYRXZFFSA-N
XLogP5.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.04
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide
CID 89247091
2-amino-N-[4-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]acetamide
CID 69229535
3-[[benzyl(methyl)carbamoyl]amino]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]propanamide
CID 56512790
4-[2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]-4-methoxyanilino]-N,N-dimethylpent-4-enamide
CID 89247082
N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide
CID 143735234
N-benzyl-3-(2,4-dichloroanilino)-N-methylpropanamide
CID 109020531
3-[benzyl(methyl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 109020669
N-benzyl-3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-methylpropanamide;hydroiodide
CID 111154715
3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea
CID 143735211
N'-benzyl-N-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N'-methylbutanediamide
CID 66621119
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
2-[benzyl(methyl)amino]-N-(4-chloro-2-methylphenyl)acetamide
CID 27133915

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide?
The IUPAC name of N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide (CID 89247221) is N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide.
What is the SMILES notation for N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide?
The canonical SMILES for N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide is C=C(c1cc(Cl)ccc1NC(=O)CCC(=O)N(C)Cc1ccccc1)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide?
The InChIKey is OVWVNAXATBWCLC-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H34ClN3O2/c1-19-14-20(2)17-31(16-19)21(3)24-15-23(28)10-11-25(24)29-26(32)12-13-27(33)30(4)18-22-8-6-5-7-9-22/h5-11,15,19-20H,3,12-14,16-18H2,1-2,4H3,(H,29,32)/t19-,20+.
What are the key properties of N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide?
N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide has a molecular weight of 468.04 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide is sourced from PubChem (CID 89247221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).