N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide

C22H25Cl2N3O3 — CID 10297623

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
SMILESCC(O)(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN)c1cccc(Cl)c1
InChIInChI=1S/C22H25Cl2N3O3/c1-22(30,16-4-2-5-17(23)11-16)21(29)27-9-3-6-19(27)20(28)26-13-15-10-18(24)8-7-14(15)12-25/h2,4-5,7-8,10-11,19,30H,3,6,9,12-13,25H2,1H3,(H,26,28)
InChIKeyAEYLUJNNVOYLJF-UHFFFAOYSA-N
MW450.37 g/mol
LogP2.97
Rot. Bonds6

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10297623) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
PubChem CID10297623
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
SMILESCC(O)(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN)c1cccc(Cl)c1
InChIInChI=1S/C22H25Cl2N3O3/c1-22(30,16-4-2-5-17(23)11-16)21(29)27-9-3-6-19(27)20(28)26-13-15-10-18(24)8-7-14(15)12-25/h2,4-5,7-8,10-11,19,30H,3,6,9,12-13,25H2,1H3,(H,26,28)
InChIKeyAEYLUJNNVOYLJF-UHFFFAOYSA-N
XLogP2.97
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 59038233
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(7-chloro-5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 11181141
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[3-(pyridin-4-ylmethyl)-1,2-dihydropyrrole-3-carbonyl]pyrrolidine-2-carboxamide
CID 118482720
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide
CID 118482786
tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
CID 118482702
1-acetyl-N-[(5-chloro-2-methylphenyl)methyl]piperidine-2-carboxamide
CID 119044208

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide (CID 10297623) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide is CC(O)(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN)c1cccc(Cl)c1.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is AEYLUJNNVOYLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-22(30,16-4-2-5-17(23)11-16)21(29)27-9-3-6-19(27)20(28)26-13-15-10-18(24)8-7-14(15)12-25/h2,4-5,7-8,10-11,19,30H,3,6,9,12-13,25H2,1H3,(H,26,28).
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 450.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10297623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).