N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide

C24H32N4O3 — CID 7639545

IUPACN'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c1
InChIInChI=1S/C24H32N4O3/c1-27(2)20-11-9-19(10-12-20)22(28-13-4-5-14-28)17-26-24(30)23(29)25-16-18-7-6-8-21(15-18)31-3/h6-12,15,22H,4-5,13-14,16-17H2,1-3H3,(H,25,29)(H,26,30)/t22-/m0/s1
InChIKeyQNROLOAZLHSDCI-QFIPXVFZSA-N
MW424.55 g/mol
LogP2.33
Rot. Bonds8

About N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide

N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide (PubChem CID 7639545) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide
PubChem CID7639545
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC NameN'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c1
InChIInChI=1S/C24H32N4O3/c1-27(2)20-11-9-19(10-12-20)22(28-13-4-5-14-28)17-26-24(30)23(29)25-16-18-7-6-8-21(15-18)31-3/h6-12,15,22H,4-5,13-14,16-17H2,1-3H3,(H,25,29)(H,26,30)/t22-/m0/s1
InChIKeyQNROLOAZLHSDCI-QFIPXVFZSA-N
XLogP2.33
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.33
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methoxyphenyl)methyl]-N'-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 43990668
N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(3-methoxyphenyl)methyl]oxamide
CID 43990693
4-(dimethylamino)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43005778
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398241
N'-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(2-phenylethyl)oxamide
CID 18583589
N-benzyl-N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 43996755
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
CID 27420457
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-3-methoxybenzamide
CID 27420452
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-phenylpropyl)oxamide
CID 7639481

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide (CID 7639545) is N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide is COc1cccc(CNC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)c1.
What is the InChIKey of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide?
The InChIKey is QNROLOAZLHSDCI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-27(2)20-11-9-19(10-12-20)22(28-13-4-5-14-28)17-26-24(30)23(29)25-16-18-7-6-8-21(15-18)31-3/h6-12,15,22H,4-5,13-14,16-17H2,1-3H3,(H,25,29)(H,26,30)/t22-/m0/s1.
What are the key properties of N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide?
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide has a molecular weight of 424.55 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-[(3-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 7639545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).