2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide

C22H27N3O3 — CID 136524722

IUPAC2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CNc2ccccc2C(=O)N2CCCC2CO)cc1
InChIInChI=1S/C22H27N3O3/c1-16-8-10-17(11-9-16)13-24-21(27)14-23-20-7-3-2-6-19(20)22(28)25-12-4-5-18(25)15-26/h2-3,6-11,18,23,26H,4-5,12-15H2,1H3,(H,24,27)
InChIKeyJCALEBMTBFBEFW-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.32
Rot. Bonds7

About 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide

2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 136524722) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID136524722
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CNc2ccccc2C(=O)N2CCCC2CO)cc1
InChIInChI=1S/C22H27N3O3/c1-16-8-10-17(11-9-16)13-24-21(27)14-23-20-7-3-2-6-19(20)22(28)25-12-4-5-18(25)15-26/h2-3,6-11,18,23,26H,4-5,12-15H2,1H3,(H,24,27)
InChIKeyJCALEBMTBFBEFW-UHFFFAOYSA-N
XLogP2.32
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzamide
CID 30635153
(2-anilinophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54043507
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 116635542
2-(2-bromoanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 33161602
N-carbamoyl-2-[2-[(2R)-2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]acetamide
CID 95636491
[2-(ethylamino)phenyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62479621
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 79029145
[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone
CID 116637899
[2-(dimethylamino)phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473297

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide (CID 136524722) is 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CNc2ccccc2C(=O)N2CCCC2CO)cc1.
What is the InChIKey of 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is JCALEBMTBFBEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-8-10-17(11-9-16)13-24-21(27)14-23-20-7-3-2-6-19(20)22(28)25-12-4-5-18(25)15-26/h2-3,6-11,18,23,26H,4-5,12-15H2,1H3,(H,24,27).
What are the key properties of 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide?
2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 136524722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).