N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide

C21H25N3O3 — CID 126447612

IUPACN-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
SMILESCNC(=O)Cc1ccc(-c2cccc(C(=O)NC[C@]3(O)CCNC3)c2)cc1
InChIInChI=1S/C21H25N3O3/c1-22-19(25)11-15-5-7-16(8-6-15)17-3-2-4-18(12-17)20(26)24-14-21(27)9-10-23-13-21/h2-8,12,23,27H,9-11,13-14H2,1H3,(H,22,25)(H,24,26)/t21-/m0/s1
InChIKeyYSBANMSZHPQZOP-NRFANRHFSA-N
MW367.45 g/mol
LogP1.10
Rot. Bonds6

About N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide

N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide (PubChem CID 126447612) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
PubChem CID126447612
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
SMILESCNC(=O)Cc1ccc(-c2cccc(C(=O)NC[C@]3(O)CCNC3)c2)cc1
InChIInChI=1S/C21H25N3O3/c1-22-19(25)11-15-5-7-16(8-6-15)17-3-2-4-18(12-17)20(26)24-14-21(27)9-10-23-13-21/h2-8,12,23,27H,9-11,13-14H2,1H3,(H,22,25)(H,24,26)/t21-/m0/s1
InChIKeyYSBANMSZHPQZOP-NRFANRHFSA-N
XLogP1.10
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 118765598
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(2,4,5-trimethylphenyl)benzamide
CID 119059858
N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-4-(4-methylsulfonylphenyl)benzamide
CID 126448894
ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate
CID 126431731
4-(4,6-dimethoxypyrimidin-2-yl)-N-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]benzamide
CID 126441939
N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 114760850
2-(3-chloro-4-hydroxyphenyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]acetamide
CID 99991938
6-[3-[[(3R)-3-hydroxypiperidin-3-yl]methylcarbamoyl]phenyl]pyrazine-2-carboxamide
CID 125446165
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide
CID 114760745
5-[4-[(3-hydroxypyrrolidin-3-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 121499472
5-(3-chloro-2-methylphenyl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]naphthalene-2-carboxamide
CID 176502935
5-[4-[(3-hydroxypyrrolidin-3-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 154905723

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide?
The IUPAC name of N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide (CID 126447612) is N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide.
What is the SMILES notation for N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide?
The canonical SMILES for N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide is CNC(=O)Cc1ccc(-c2cccc(C(=O)NC[C@]3(O)CCNC3)c2)cc1.
What is the InChIKey of N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide?
The InChIKey is YSBANMSZHPQZOP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-22-19(25)11-15-5-7-16(8-6-15)17-3-2-4-18(12-17)20(26)24-14-21(27)9-10-23-13-21/h2-8,12,23,27H,9-11,13-14H2,1H3,(H,22,25)(H,24,26)/t21-/m0/s1.
What are the key properties of N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide?
N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide has a molecular weight of 367.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide is sourced from PubChem (CID 126447612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).