N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide

C21H22ClN3O2 — CID 52908815

IUPACN-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide
SMILESCOc1ccccc1C[C@H]1CCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H22ClN3O2/c1-27-20-7-3-2-5-15(20)11-18-6-4-10-25(18)14-21(26)24-17-9-8-16(13-23)19(22)12-17/h2-3,5,7-9,12,18H,4,6,10-11,14H2,1H3,(H,24,26)/t18-/m1/s1
InChIKeyUSYQJDLTVUVLSK-GOSISDBHSA-N
MW383.88 g/mol
LogP3.87
Rot. Bonds6

About N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide

N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide (PubChem CID 52908815) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide
PubChem CID52908815
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide
SMILESCOc1ccccc1C[C@H]1CCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H22ClN3O2/c1-27-20-7-3-2-5-15(20)11-18-6-4-10-25(18)14-21(26)24-17-9-8-16(13-23)19(22)12-17/h2-3,5,7-9,12,18H,4,6,10-11,14H2,1H3,(H,24,26)/t18-/m1/s1
InChIKeyUSYQJDLTVUVLSK-GOSISDBHSA-N
XLogP3.87
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 115316750
N-(3-chloro-4-cyanophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]acetamide
CID 110881591
N-(3-chloro-4-cyanophenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9445827
ethyl (3S)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8014435
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 2117238
2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43775110
N-(3,4-dichlorophenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942370
(3R,6R)-1-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-6-methylpiperidine-3-carboxamide
CID 95151655
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
N-(4-ethyl-3-methoxyphenyl)-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 58222560
N-(3-chloro-4-cyanophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698398
N-(3-chloro-4-cyanophenyl)-2-(cyclopropylmethylamino)acetamide
CID 54924873

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide (CID 52908815) is N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide is COc1ccccc1C[C@H]1CCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide?
The InChIKey is USYQJDLTVUVLSK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-27-20-7-3-2-5-15(20)11-18-6-4-10-25(18)14-21(26)24-17-9-8-16(13-23)19(22)12-17/h2-3,5,7-9,12,18H,4,6,10-11,14H2,1H3,(H,24,26)/t18-/m1/s1.
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide?
N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide has a molecular weight of 383.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[(2R)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 52908815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).