N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

C23H24ClN3O2 — CID 60620056

IUPACN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1)N1CCCC1=O
InChIInChI=1S/C23H24ClN3O2/c1-15(2)22(27-12-6-9-21(27)28)23(29)26-17-10-11-18(20(24)13-17)19(14-25)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,22H,6,9,12H2,1-2H3,(H,26,29)
InChIKeySJEAVWNXRJNKCU-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.58
Rot. Bonds6

About N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 60620056) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID60620056
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC NameN-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC(C)C(C(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1)N1CCCC1=O
InChIInChI=1S/C23H24ClN3O2/c1-15(2)22(27-12-6-9-21(27)28)23(29)26-17-10-11-18(20(24)13-17)19(14-25)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,22H,6,9,12H2,1-2H3,(H,26,29)
InChIKeySJEAVWNXRJNKCU-UHFFFAOYSA-N
XLogP4.58
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-[(2S)-2-hydroxypropyl]urea
CID 124623536
N-[3-[[3-methyl-2-(2-oxopyrrolidin-1-yl)butanoyl]amino]phenyl]cyclopropanecarboxamide
CID 47088898
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55779446
(2R)-3-methyl-2-(2-oxopyrrolidin-1-yl)-N-(3-prop-2-ynoxyphenyl)butanamide
CID 95616837
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea
CID 40729498
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727135
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55780340
N-benzhydryl-3-methyl-2-(2-oxoazetidin-1-yl)butanamide
CID 3489886
N-methyl-2-(2-oxopyrrolidin-1-yl)-2-phenylacetamide
CID 123551367

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide (CID 60620056) is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is CC(C)C(C(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1)N1CCCC1=O.
What is the InChIKey of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is SJEAVWNXRJNKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-15(2)22(27-12-6-9-21(27)28)23(29)26-17-10-11-18(20(24)13-17)19(14-25)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,19,22H,6,9,12H2,1-2H3,(H,26,29).
What are the key properties of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide?
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 409.92 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 60620056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).