N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide

C15H30N3O3+ — CID 11897657

IUPACN'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide
SMILESCC[NH+]1CCC[C@H]1CNC(=O)C(=O)NCCCOC(C)C
InChIInChI=1S/C15H29N3O3/c1-4-18-9-5-7-13(18)11-17-15(20)14(19)16-8-6-10-21-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,19)(H,17,20)/p+1/t13-/m0/s1
InChIKeySOTDZFYTDCLVST-ZDUSSCGKSA-O
MW300.42 g/mol
LogP-0.90
Rot. Bonds8

About N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide

N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide (PubChem CID 11897657) has the molecular formula C15H30N3O3+ and a molecular weight of 300.42 g/mol. Its IUPAC name is N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide.

Molecular Properties

Compound NameN'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide
PubChem CID11897657
Molecular FormulaC15H30N3O3+
Molecular Weight300.42 g/mol
Exact Mass300.23
IUPAC NameN'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide
SMILESCC[NH+]1CCC[C@H]1CNC(=O)C(=O)NCCCOC(C)C
InChIInChI=1S/C15H29N3O3/c1-4-18-9-5-7-13(18)11-17-15(20)14(19)16-8-6-10-21-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,19)(H,17,20)/p+1/t13-/m0/s1
InChIKeySOTDZFYTDCLVST-ZDUSSCGKSA-O
XLogP-0.90
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclododecyl-N-(3-propan-2-yloxypropyl)oxamide
CID 108517389
N'-tert-butyl-N'-ethyl-N-(3-propan-2-yloxypropyl)oxamide
CID 108525272
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7316355
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate
CID 7316354
N'-(2-ethylhexyl)-N-(3-propan-2-yloxypropyl)oxamide
CID 46742173
N'-(4-methylpiperazin-1-yl)-N-(3-propan-2-yloxypropyl)oxamide
CID 108525308
(2S)-2-chloro-N-(3-propan-2-yloxypropyl)propanamide
CID 92660589
N'-[[(2R)-oxolan-2-yl]methyl]-N-(3-propan-2-yloxypropyl)butanediamide
CID 7303816
ethyl 4-[2-oxo-2-(3-propan-2-yloxypropylamino)acetyl]piperazine-1-carboxylate
CID 108525312
(4R)-2-oxo-N-(3-propan-2-yloxypropyl)imidazolidine-4-carboxamide
CID 97085402
4-ethyl-2-(3-propan-2-yloxypropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114511517
cis-(1S,2R)-2-N-tert-butyl-1-N-(3-propan-2-yloxypropyl)cyclohexane-1,2-dicarboxamide
CID 46994442

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide?
The IUPAC name of N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide (CID 11897657) is N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide.
What is the SMILES notation for N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide?
The canonical SMILES for N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide is CC[NH+]1CCC[C@H]1CNC(=O)C(=O)NCCCOC(C)C.
What is the InChIKey of N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide?
The InChIKey is SOTDZFYTDCLVST-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H29N3O3/c1-4-18-9-5-7-13(18)11-17-15(20)14(19)16-8-6-10-21-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,19)(H,17,20)/p+1/t13-/m0/s1.
What are the key properties of N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide?
N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide has a molecular weight of 300.42 g/mol, XLogP of -0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]-N-(3-propan-2-yloxypropyl)oxamide is sourced from PubChem (CID 11897657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).