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

C25H29ClN4O2 — CID 56515823

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H29ClN4O2/c26-21-9-7-20(8-10-21)19-29-17-13-22(14-18-29)28-24(31)11-12-25(32)30(16-4-15-27)23-5-2-1-3-6-23/h1-3,5-10,22H,4,11-14,16-19H2,(H,28,31)
InChIKeyZHLPNBYETUQDCD-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.15
Rot. Bonds9

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

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56515823) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56515823
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H29ClN4O2/c26-21-9-7-20(8-10-21)19-29-17-13-22(14-18-29)28-24(31)11-12-25(32)30(16-4-15-27)23-5-2-1-3-6-23/h1-3,5-10,22H,4,11-14,16-19H2,(H,28,31)
InChIKeyZHLPNBYETUQDCD-UHFFFAOYSA-N
XLogP4.15
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(2-cyanoethyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-N'-phenylbutanediamide
CID 56505702
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
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-phenoxybutanamide
CID 24504189
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 2361833
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56553640
N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
CID 56513706

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56515823) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is ZHLPNBYETUQDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c26-21-9-7-20(8-10-21)19-29-17-13-22(14-18-29)28-24(31)11-12-25(32)30(16-4-15-27)23-5-2-1-3-6-23/h1-3,5-10,22H,4,11-14,16-19H2,(H,28,31).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 452.99 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56515823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).