(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide

C30H40N4O2 — CID 118755177

IUPAC(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide
SMILESCCN(CC)c1ccc(CN2C[C@@H](NCc3cccc4ccccc34)C[C@H]2C(=O)NCCOC)cc1
InChIInChI=1S/C30H40N4O2/c1-4-33(5-2)27-15-13-23(14-16-27)21-34-22-26(19-29(34)30(35)31-17-18-36-3)32-20-25-11-8-10-24-9-6-7-12-28(24)25/h6-16,26,29,32H,4-5,17-22H2,1-3H3,(H,31,35)/t26-,29-/m0/s1
InChIKeyBHAJULKXHPRHBG-WNJJXGMVSA-N
MW488.68 g/mol
LogP4.18
Rot. Bonds12

About (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide

(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide (PubChem CID 118755177) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide
PubChem CID118755177
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide
SMILESCCN(CC)c1ccc(CN2C[C@@H](NCc3cccc4ccccc34)C[C@H]2C(=O)NCCOC)cc1
InChIInChI=1S/C30H40N4O2/c1-4-33(5-2)27-15-13-23(14-16-27)21-34-22-26(19-29(34)30(35)31-17-18-36-3)32-20-25-11-8-10-24-9-6-7-12-28(24)25/h6-16,26,29,32H,4-5,17-22H2,1-3H3,(H,31,35)/t26-,29-/m0/s1
InChIKeyBHAJULKXHPRHBG-WNJJXGMVSA-N
XLogP4.18
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118756237
(2S,4R)-N-ethyl-1-(naphthalen-1-ylmethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45228510
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-4-[(2,3-dimethoxyphenyl)methylamino]-N-ethyl-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 126464454
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4R)-1-[(4-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 126465129
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45247115
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide (CID 118755177) is (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide is CCN(CC)c1ccc(CN2C[C@@H](NCc3cccc4ccccc34)C[C@H]2C(=O)NCCOC)cc1.
What is the InChIKey of (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide?
The InChIKey is BHAJULKXHPRHBG-WNJJXGMVSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-4-33(5-2)27-15-13-23(14-16-27)21-34-22-26(19-29(34)30(35)31-17-18-36-3)32-20-25-11-8-10-24-9-6-7-12-28(24)25/h6-16,26,29,32H,4-5,17-22H2,1-3H3,(H,31,35)/t26-,29-/m0/s1.
What are the key properties of (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide?
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-(naphthalen-1-ylmethylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118755177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).