(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide

C21H32ClN3O — CID 118755255

IUPAC(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC2CCCCCC2)CN1Cc1ccccc1Cl
InChIInChI=1S/C21H32ClN3O/c1-2-23-21(26)20-13-18(24-17-10-5-3-4-6-11-17)15-25(20)14-16-9-7-8-12-19(16)22/h7-9,12,17-18,20,24H,2-6,10-11,13-15H2,1H3,(H,23,26)/t18-,20-/m0/s1
InChIKeyFKHKHNTWGVIBHB-ICSRJNTNSA-N
MW377.96 g/mol
LogP3.73
Rot. Bonds6

About (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide (PubChem CID 118755255) has the molecular formula C21H32ClN3O and a molecular weight of 377.96 g/mol. Its IUPAC name is (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
PubChem CID118755255
Molecular FormulaC21H32ClN3O
Molecular Weight377.96 g/mol
Exact Mass377.22
IUPAC Name(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC2CCCCCC2)CN1Cc1ccccc1Cl
InChIInChI=1S/C21H32ClN3O/c1-2-23-21(26)20-13-18(24-17-10-5-3-4-6-11-17)15-25(20)14-16-9-7-8-12-19(16)22/h7-9,12,17-18,20,24H,2-6,10-11,13-15H2,1H3,(H,23,26)/t18-,20-/m0/s1
InChIKeyFKHKHNTWGVIBHB-ICSRJNTNSA-N
XLogP3.73
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45243303
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-ethyl-4-[(4-methoxynaphthalen-1-yl)methylamino]pyrrolidine-2-carboxamide
CID 118757919
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 135306993
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 29154210
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 118755738
(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 118759681
(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
CID 72838677
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(2,5-difluorophenyl)methylamino]-N-methylpyrrolidine-2-carboxamide
CID 45244853
(2S,4R)-1-(naphthalen-1-ylmethyl)-N-propan-2-yl-4-[(1-propylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
CID 45213127
(2S,4R)-4-[(2-chlorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29256398
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(5-methylthiophen-2-yl)methylamino]pyrrolidine-2-carboxamide
CID 118755722
(2S,4S)-4-[[2-(carbamoylamino)acetyl]amino]-N-ethyl-1-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72912307

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide (CID 118755255) is (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC2CCCCCC2)CN1Cc1ccccc1Cl.
What is the InChIKey of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is FKHKHNTWGVIBHB-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H32ClN3O/c1-2-23-21(26)20-13-18(24-17-10-5-3-4-6-11-17)15-25(20)14-16-9-7-8-12-19(16)22/h7-9,12,17-18,20,24H,2-6,10-11,13-15H2,1H3,(H,23,26)/t18-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 377.96 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118755255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).