(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C20H29ClN4O2 — CID 59038233

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCC1CCNC1C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C20H29ClN4O2/c1-2-13-7-8-23-18(13)20(27)25-9-3-4-17(25)19(26)24-12-15-10-16(21)6-5-14(15)11-22/h5-6,10,13,17-18,23H,2-4,7-9,11-12,22H2,1H3,(H,24,26)/t13?,17-,18?/m0/s1
InChIKeyASGRQSQWHHZXSE-VXVMZULRSA-N
MW392.93 g/mol
LogP1.79
Rot. Bonds6

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

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 59038233) has the molecular formula C20H29ClN4O2 and a molecular weight of 392.93 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID59038233
Molecular FormulaC20H29ClN4O2
Molecular Weight392.93 g/mol
Exact Mass392.20
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCC1CCNC1C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C20H29ClN4O2/c1-2-13-7-8-23-18(13)20(27)25-9-3-4-17(25)19(26)24-12-15-10-16(21)6-5-14(15)11-22/h5-6,10,13,17-18,23H,2-4,7-9,11-12,22H2,1H3,(H,24,26)/t13?,17-,18?/m0/s1
InChIKeyASGRQSQWHHZXSE-VXVMZULRSA-N
XLogP1.79
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
(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-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(methanesulfonamido)acetyl]pyrrolidine-2-carboxamide;(4-chlorophenyl)methanol;4-ethylpiperidine
CID 143722409
(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
1-acetyl-N-[(5-chloro-2-methylphenyl)methyl]piperidine-2-carboxamide
CID 119044208
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(7-chloro-5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 11181141

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 59038233) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is CCC1CCNC1C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is ASGRQSQWHHZXSE-VXVMZULRSA-N. The full InChI is InChI=1S/C20H29ClN4O2/c1-2-13-7-8-23-18(13)20(27)25-9-3-4-17(25)19(26)24-12-15-10-16(21)6-5-14(15)11-22/h5-6,10,13,17-18,23H,2-4,7-9,11-12,22H2,1H3,(H,24,26)/t13?,17-,18?/m0/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 392.93 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3-ethylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59038233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).