N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide

C22H32ClN3O2 — CID 142148870

IUPACN-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
SMILESCC(N)c1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)CC1CCCCC1
InChIInChI=1S/C22H32ClN3O2/c1-15(24)19-10-9-18(23)13-17(19)14-25-22(28)20-8-5-11-26(20)21(27)12-16-6-3-2-4-7-16/h9-10,13,15-16,20H,2-8,11-12,14,24H2,1H3,(H,25,28)
InChIKeyNJUSREHSBRUVMS-UHFFFAOYSA-N
MW405.97 g/mol
LogP3.94
Rot. Bonds6

About N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide

N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide (PubChem CID 142148870) has the molecular formula C22H32ClN3O2 and a molecular weight of 405.97 g/mol. Its IUPAC name is N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
PubChem CID142148870
Molecular FormulaC22H32ClN3O2
Molecular Weight405.97 g/mol
Exact Mass405.22
IUPAC NameN-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
SMILESCC(N)c1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)CC1CCCCC1
InChIInChI=1S/C22H32ClN3O2/c1-15(24)19-10-9-18(23)13-17(19)14-25-22(28)20-8-5-11-26(20)21(27)12-16-6-3-2-4-7-16/h9-10,13,15-16,20H,2-8,11-12,14,24H2,1H3,(H,25,28)
InChIKeyNJUSREHSBRUVMS-UHFFFAOYSA-N
XLogP3.94
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[[2-(1-amino-2,2-difluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-cyclohexyl-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10139278
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
1-acetyl-N-[(5-chloro-2-methylphenyl)methyl]piperidine-2-carboxamide
CID 119044208
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
(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-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764934
(2S)-N-[(3-chlorophenyl)methyl]-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 45141361
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
CID 12021268
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide (CID 142148870) is N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide is CC(N)c1ccc(Cl)cc1CNC(=O)C1CCCN1C(=O)CC1CCCCC1.
What is the InChIKey of N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is NJUSREHSBRUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O2/c1-15(24)19-10-9-18(23)13-17(19)14-25-22(28)20-8-5-11-26(20)21(27)12-16-6-3-2-4-7-16/h9-10,13,15-16,20H,2-8,11-12,14,24H2,1H3,(H,25,28).
What are the key properties of N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide?
N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 405.97 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 142148870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).