N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide

C26H32N4O2 — CID 56505702

IUPACN'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
SMILESCc1ccccc1CN1CCC(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2/c1-21-8-5-6-9-22(21)20-29-18-14-23(15-19-29)28-25(31)12-13-26(32)30(17-7-16-27)24-10-3-2-4-11-24/h2-6,8-11,23H,7,12-15,17-20H2,1H3,(H,28,31)
InChIKeyVEVHCKGTPQGUDL-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.80
Rot. Bonds9

About N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide (PubChem CID 56505702) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
PubChem CID56505702
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC NameN'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
SMILESCc1ccccc1CN1CCC(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1
InChIInChI=1S/C26H32N4O2/c1-21-8-5-6-9-22(21)20-29-18-14-23(15-19-29)28-25(31)12-13-26(32)30(17-7-16-27)24-10-3-2-4-11-24/h2-6,8-11,23H,7,12-15,17-20H2,1H3,(H,28,31)
InChIKeyVEVHCKGTPQGUDL-UHFFFAOYSA-N
XLogP3.80
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
N'-(2-cyanoethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-N'-phenylbutanediamide
CID 56577805
N'-(2-cyanoethyl)-N'-phenyl-N-(1-propylsulfonylpiperidin-4-yl)butanediamide
CID 56505559
tert-butyl N-[1-[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]piperidin-4-yl]carbamate
CID 56513571
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 136577829
N-(2-cyanoethyl)-4-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515046
N-(2-cyanoethyl)-4-oxo-N-phenyl-4-[4-(propylsulfonylamino)piperidin-1-yl]butanamide
CID 56577959
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 55973375
N'-(2-cyanoethyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-N'-phenylbutanediamide
CID 56505414
N-(2-cyanoethyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 9257440
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 55754018

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide (CID 56505702) is N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide is Cc1ccccc1CN1CCC(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)CC1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide?
The InChIKey is VEVHCKGTPQGUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-21-8-5-6-9-22(21)20-29-18-14-23(15-19-29)28-25(31)12-13-26(32)30(17-7-16-27)24-10-3-2-4-11-24/h2-6,8-11,23H,7,12-15,17-20H2,1H3,(H,28,31).
What are the key properties of N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide has a molecular weight of 432.57 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide is sourced from PubChem (CID 56505702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).