(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

C23H38N4O2 — CID 29257710

IUPAC(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@H](NCc3ccccc3)C[C@H]2C(=O)NCCOC)CC1
InChIInChI=1S/C23H38N4O2/c1-3-12-26-13-9-21(10-14-26)27-18-20(25-17-19-7-5-4-6-8-19)16-22(27)23(28)24-11-15-29-2/h4-8,20-22,25H,3,9-18H2,1-2H3,(H,24,28)/t20-,22+/m1/s1
InChIKeyCCEVFCNGTSSSIP-IRLDBZIGSA-N
MW402.58 g/mol
LogP1.86
Rot. Bonds10

About (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 29257710) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID29257710
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCCN1CCC(N2C[C@H](NCc3ccccc3)C[C@H]2C(=O)NCCOC)CC1
InChIInChI=1S/C23H38N4O2/c1-3-12-26-13-9-21(10-14-26)27-18-20(25-17-19-7-5-4-6-8-19)16-22(27)23(28)24-11-15-29-2/h4-8,20-22,25H,3,9-18H2,1-2H3,(H,24,28)/t20-,22+/m1/s1
InChIKeyCCEVFCNGTSSSIP-IRLDBZIGSA-N
XLogP1.86
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 51.86
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,4R)-4-[(2-chlorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29256398
(2S,4R)-N-ethyl-4-[(2-fluorophenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45215738
(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45222870
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N-methyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45242634
(2S,4S)-N-methyl-4-[(4-propan-2-ylphenyl)methylamino]-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 118754861
(2S,4S)-4-[(2,4-difluorophenyl)methylamino]-N-ethyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29089077
(2S,4S)-4-(naphthalen-1-ylmethylamino)-N-propan-2-yl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 45218895
(3S)-3-(benzylamino)-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 96999655
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4R)-4-[(2-chloro-3-phenylprop-2-enyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 91940488
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide (CID 29257710) is (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is CCCN1CCC(N2C[C@H](NCc3ccccc3)C[C@H]2C(=O)NCCOC)CC1.
What is the InChIKey of (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is CCEVFCNGTSSSIP-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-3-12-26-13-9-21(10-14-26)27-18-20(25-17-19-7-5-4-6-8-19)16-22(27)23(28)24-11-15-29-2/h4-8,20-22,25H,3,9-18H2,1-2H3,(H,24,28)/t20-,22+/m1/s1.
What are the key properties of (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 402.58 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 29257710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).