N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine

C21H36N4O3S — CID 45243274

IUPACN-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
SMILESCCN(CCN1CCCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCO1
InChIInChI=1S/C21H36N4O3S/c1-2-23(11-12-24-9-3-4-10-24)15-19-14-22-21(29(26,27)17-18-7-8-18)25(19)16-20-6-5-13-28-20/h14,18,20H,2-13,15-17H2,1H3
InChIKeyXOHQGMLABRTBID-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.16
Rot. Bonds11

About N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine

N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine (PubChem CID 45243274) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
PubChem CID45243274
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC NameN-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
SMILESCCN(CCN1CCCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCO1
InChIInChI=1S/C21H36N4O3S/c1-2-23(11-12-24-9-3-4-10-24)15-19-14-22-21(29(26,27)17-18-7-8-18)25(19)16-20-6-5-13-28-20/h14,18,20H,2-13,15-17H2,1H3
InChIKeyXOHQGMLABRTBID-UHFFFAOYSA-N
XLogP2.16
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521
N,N,N'-triethyl-N'-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethane-1,2-diamine
CID 29023879
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-piperidin-1-ylethanamine
CID 45208091
1-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-methylpiperidine
CID 45239287
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-methyl-1-phenylmethanamine
CID 42591991
N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-prop-2-ynylcyclohexanamine
CID 25274485
1-[4-[[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 28823524
N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
CID 42094319
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-[(1-methylimidazol-2-yl)methyl]propan-2-amine
CID 45211406
N-ethyl-N-[[3-(2-methylpropyl)-2-(oxolan-2-ylmethylsulfonyl)imidazol-4-yl]methyl]ethanamine
CID 45225373
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-methyl-1-thiophen-2-ylmethanamine
CID 45244570
1-[2-(cyclopropylmethylsulfonyl)-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
CID 28922408

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine (CID 45243274) is N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine is CCN(CCN1CCCC1)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCO1.
What is the InChIKey of N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine?
The InChIKey is XOHQGMLABRTBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-2-23(11-12-24-9-3-4-10-24)15-19-14-22-21(29(26,27)17-18-7-8-18)25(19)16-20-6-5-13-28-20/h14,18,20H,2-13,15-17H2,1H3.
What are the key properties of N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine?
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine has a molecular weight of 424.61 g/mol, XLogP of 2.16, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 45243274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).