N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide

C26H29N3O2 — CID 41454843

IUPACN'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCCC2)c1C
InChIInChI=1S/C26H29N3O2/c1-18-9-7-14-23(19(18)2)28-26(31)25(30)27-17-24(29-15-5-6-16-29)22-13-8-11-20-10-3-4-12-21(20)22/h3-4,7-14,24H,5-6,15-17H2,1-2H3,(H,27,30)(H,28,31)/t24-/m1/s1
InChIKeyBLCUJSWQKZXPPY-XMMPIXPASA-N
MW415.54 g/mol
LogP4.35
Rot. Bonds5

About N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide

N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 41454843) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID41454843
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCCC2)c1C
InChIInChI=1S/C26H29N3O2/c1-18-9-7-14-23(19(18)2)28-26(31)25(30)27-17-24(29-15-5-6-16-29)22-13-8-11-20-10-3-4-12-21(20)22/h3-4,7-14,24H,5-6,15-17H2,1-2H3,(H,27,30)(H,28,31)/t24-/m1/s1
InChIKeyBLCUJSWQKZXPPY-XMMPIXPASA-N
XLogP4.35
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide
CID 41454839
N'-(4-methoxyphenyl)-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide
CID 41454719
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 18583606
N'-(2-methoxyphenyl)-N-(2-morpholin-4-yl-2-naphthalen-1-ylethyl)oxamide
CID 16813231
N'-(2-methylquinolin-4-yl)-N-[(2S)-2-morpholin-4-yl-2-naphthalen-1-ylethyl]oxamide
CID 30835743
N'-(2,3-dimethylphenyl)-N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632114
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 16932603
N'-(2,3-dimethylphenyl)-N-[(2S)-2-hydroxypropyl]oxamide
CID 2223011
4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 8701633
N-[2-(2-chlorophenyl)-2-methoxyethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 90623949
1-(3-chlorophenyl)-3-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]urea
CID 8701528
3,4,5-trimethoxy-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzamide
CID 41453918

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide (CID 41454843) is N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide.
What is the SMILES notation for N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide is Cc1cccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCCC2)c1C.
What is the InChIKey of N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is BLCUJSWQKZXPPY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29N3O2/c1-18-9-7-14-23(19(18)2)28-26(31)25(30)27-17-24(29-15-5-6-16-29)22-13-8-11-20-10-3-4-12-21(20)22/h3-4,7-14,24H,5-6,15-17H2,1-2H3,(H,27,30)(H,28,31)/t24-/m1/s1.
What are the key properties of N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide?
N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 415.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethylphenyl)-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 41454843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).