(2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

C18H29N3O2 — CID 56716049

IUPAC(2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOCCCN(Cc1ccc(C)cc1)C(=O)[C@@H]1C[C@H](N)CN1C
InChIInChI=1S/C18H29N3O2/c1-14-5-7-15(8-6-14)12-21(9-4-10-23-3)18(22)17-11-16(19)13-20(17)2/h5-8,16-17H,4,9-13,19H2,1-3H3/t16-,17-/m0/s1
InChIKeySTYWTVIAWBZOLQ-IRXDYDNUSA-N
MW319.45 g/mol
LogP1.39
Rot. Bonds7

About (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 56716049) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID56716049
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOCCCN(Cc1ccc(C)cc1)C(=O)[C@@H]1C[C@H](N)CN1C
InChIInChI=1S/C18H29N3O2/c1-14-5-7-15(8-6-14)12-21(9-4-10-23-3)18(22)17-11-16(19)13-20(17)2/h5-8,16-17H,4,9-13,19H2,1-3H3/t16-,17-/m0/s1
InChIKeySTYWTVIAWBZOLQ-IRXDYDNUSA-N
XLogP1.39
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-benzyl-N-(4-methoxybutyl)cyclopentane-1-carboxamide
CID 119752506
(2S,4S)-4-amino-N-[(2-fluorophenyl)methyl]-1-methyl-N-propylpyrrolidine-2-carboxamide
CID 56712792
N-(3-methoxypropyl)-2-(2-methyl-5-oxopyrrolidin-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 72866537
1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]-3-(2-oxopiperidin-3-yl)urea
CID 122564176
(2S,4S)-N-[(4-cyanophenyl)methyl]-4-methoxy-1-methyl-N-propylpyrrolidine-2-carboxamide
CID 128978454
cis-(1R,3S)-3-amino-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 133109702
N-(2-methoxyethyl)-N-(3-methoxypropyl)-4-methylbenzamide
CID 70804384
N-(3-methoxypropyl)-N-(pyridin-4-ylmethyl)cyclopentanecarboxamide
CID 56782285
N-(3-methoxypropyl)-2,6-dimethyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 131945864
3-[(1R)-1-(4-hydroxyphenyl)ethyl]-1-(3-methoxypropyl)-1-[(4-methylphenyl)methyl]urea
CID 125447004
(2S,4S)-N-benzyl-N-(4-methoxybutyl)-2-methylpiperidine-4-carboxamide
CID 120626020
(2S)-2-N-(2-methoxyethyl)-2-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 131891978

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide (CID 56716049) is (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is COCCCN(Cc1ccc(C)cc1)C(=O)[C@@H]1C[C@H](N)CN1C.
What is the InChIKey of (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is STYWTVIAWBZOLQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14-5-7-15(8-6-14)12-21(9-4-10-23-3)18(22)17-11-16(19)13-20(17)2/h5-8,16-17H,4,9-13,19H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N-(3-methoxypropyl)-1-methyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56716049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).