N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide

C13H27N2O+ — CID 118297972

IUPACN-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide
SMILESCCC(CC1C[N+](C)(C)CC1CC)NC=O
InChIInChI=1S/C13H26N2O/c1-5-11-8-15(3,4)9-12(11)7-13(6-2)14-10-16/h10-13H,5-9H2,1-4H3/p+1
InChIKeyHDUGPSHIULUYEC-UHFFFAOYSA-O
MW227.37 g/mol
LogP1.63
Rot. Bonds6

About N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide

N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide (PubChem CID 118297972) has the molecular formula C13H27N2O+ and a molecular weight of 227.37 g/mol. Its IUPAC name is N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide.

Molecular Properties

Compound NameN-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide
PubChem CID118297972
Molecular FormulaC13H27N2O+
Molecular Weight227.37 g/mol
Exact Mass227.21
IUPAC NameN-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide
SMILESCCC(CC1C[N+](C)(C)CC1CC)NC=O
InChIInChI=1S/C13H26N2O/c1-5-11-8-15(3,4)9-12(11)7-13(6-2)14-10-16/h10-13H,5-9H2,1-4H3/p+1
InChIKeyHDUGPSHIULUYEC-UHFFFAOYSA-O
XLogP1.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-ethylpyrrolidin-3-yl)butyl]carbamoyl fluoride
CID 143082380
N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide
CID 15015165
N-[(3aR,4R,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]formamide
CID 15015167
N-[(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl]-N-methylformamide
CID 15015172
N-(1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-yl)formamide
CID 19833404
N-(5-amino-7-methyloctan-3-yl)formamide
CID 20725288
N-(1-cyclohexyl-3-pyrrolidin-1-ylpropyl)formamide
CID 57001727
N-(4-propan-2-ylcyclohexyl)pyrrolidine-1-carboxamide
CID 58688945
ethane;[2-[(2S,4R)-4-ethyl-1-methylpyrrolidin-2-yl]ethylamino]methanone;yttrium
CID 59055335
N-[[(3S,4S)-4-(cyclohexylmethyl)pyrrolidin-3-yl]methyl]formamide
CID 87594168
N-[(3S,4S)-4-(cyclohexylmethyl)pyrrolidin-3-yl]-N-methylformamide
CID 87627932
N-(2-methylcyclododecyl)formamide
CID 88905363

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide?
The IUPAC name of N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide (CID 118297972) is N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide.
What is the SMILES notation for N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide?
The canonical SMILES for N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide is CCC(CC1C[N+](C)(C)CC1CC)NC=O.
What is the InChIKey of N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide?
The InChIKey is HDUGPSHIULUYEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O/c1-5-11-8-15(3,4)9-12(11)7-13(6-2)14-10-16/h10-13H,5-9H2,1-4H3/p+1.
What are the key properties of N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide?
N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide has a molecular weight of 227.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)butan-2-yl]formamide is sourced from PubChem (CID 118297972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).