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

C21H23Cl2N3O3 — CID 10137890

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(O)c1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2N3O3/c22-16-4-1-3-13(9-16)19(27)21(29)26-8-2-5-18(26)20(28)25-12-15-10-17(23)7-6-14(15)11-24/h1,3-4,6-7,9-10,18-19,27H,2,5,8,11-12,24H2,(H,25,28)
InChIKeySUWDFWKWFXURQN-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.79
Rot. Bonds6

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

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide (PubChem CID 10137890) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
PubChem CID10137890
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(O)c1cccc(Cl)c1
InChIInChI=1S/C21H23Cl2N3O3/c22-16-4-1-3-13(9-16)19(27)21(29)26-8-2-5-18(26)20(28)25-12-15-10-17(23)7-6-14(15)11-24/h1,3-4,6-7,9-10,18-19,27H,2,5,8,11-12,24H2,(H,25,28)
InChIKeySUWDFWKWFXURQN-UHFFFAOYSA-N
XLogP2.79
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.79
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
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-[hydroxy(pyridin-4-yl)methyl]pyrrole-2-carbonyl]pyrrolidine-2-carboxamide
CID 118491008
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[1-(hydroxymethyl)-4-pyridin-4-ylpyrrole-2-carbonyl]pyrrolidine-2-carboxamide
CID 118482786
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide
CID 130458971
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 59038233
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
CID 10227132
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide
CID 70812548

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide (CID 10137890) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)C(O)c1cccc(Cl)c1.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide?
The InChIKey is SUWDFWKWFXURQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c22-16-4-1-3-13(9-16)19(27)21(29)26-8-2-5-18(26)20(28)25-12-15-10-17(23)7-6-14(15)11-24/h1,3-4,6-7,9-10,18-19,27H,2,5,8,11-12,24H2,(H,25,28).
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide has a molecular weight of 436.34 g/mol, XLogP of 2.79, 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-hydroxyacetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10137890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).