(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C27H37ClN4O2 — CID 45243303

IUPAC(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NC2CCN(Cc3ccccc3)CC2)CN1Cc1ccccc1Cl
InChIInChI=1S/C27H37ClN4O2/c1-34-16-13-29-27(33)26-17-24(20-32(26)19-22-9-5-6-10-25(22)28)30-23-11-14-31(15-12-23)18-21-7-3-2-4-8-21/h2-10,23-24,26,30H,11-20H2,1H3,(H,29,33)/t24-,26-/m0/s1
InChIKeyXUAPVKGJHQYFKV-AHWVRZQESA-N
MW485.07 g/mol
LogP3.30
Rot. Bonds10

About (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 45243303) has the molecular formula C27H37ClN4O2 and a molecular weight of 485.07 g/mol. Its IUPAC name is (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID45243303
Molecular FormulaC27H37ClN4O2
Molecular Weight485.07 g/mol
Exact Mass484.26
IUPAC Name(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NC2CCN(Cc3ccccc3)CC2)CN1Cc1ccccc1Cl
InChIInChI=1S/C27H37ClN4O2/c1-34-16-13-29-27(33)26-17-24(20-32(26)19-22-9-5-6-10-25(22)28)30-23-11-14-31(15-12-23)18-21-7-3-2-4-8-21/h2-10,23-24,26,30H,11-20H2,1H3,(H,29,33)/t24-,26-/m0/s1
InChIKeyXUAPVKGJHQYFKV-AHWVRZQESA-N
XLogP3.30
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.07
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 118759681
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
CID 118755255
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(5-methylthiophen-2-yl)methylamino]pyrrolidine-2-carboxamide
CID 118755722
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521
methyl 4-[(1-benzylpiperidin-4-yl)amino]cyclohexane-1-carboxylate
CID 119138505
3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide
CID 56704613
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S)-4-benzyl-N-(2-methoxyethyl)morpholine-2-carboxamide
CID 95636050
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-cyclohexylethyl)-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 135306993
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
1-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 25249290
N-(1-benzylpiperidin-4-yl)-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119827623

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 45243303) is (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](NC2CCN(Cc3ccccc3)CC2)CN1Cc1ccccc1Cl.
What is the InChIKey of (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is XUAPVKGJHQYFKV-AHWVRZQESA-N. The full InChI is InChI=1S/C27H37ClN4O2/c1-34-16-13-29-27(33)26-17-24(20-32(26)19-22-9-5-6-10-25(22)28)30-23-11-14-31(15-12-23)18-21-7-3-2-4-8-21/h2-10,23-24,26,30H,11-20H2,1H3,(H,29,33)/t24-,26-/m0/s1.
What are the key properties of (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 485.07 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45243303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).