(3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine

C21H38N4O2S — CID 51635946

IUPAC(3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCCCn1c(CN2CC[C@@H](N(CC)CC)C2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C21H38N4O2S/c1-4-7-12-25-20(16-23-13-11-19(15-23)24(5-2)6-3)14-22-21(25)28(26,27)17-18-9-8-10-18/h14,18-19H,4-13,15-17H2,1-3H3/t19-/m1/s1
InChIKeyQHPKQQRYIMQRJY-LJQANCHMSA-N
MW410.63 g/mol
LogP3.17
Rot. Bonds11

About (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine

(3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine (PubChem CID 51635946) has the molecular formula C21H38N4O2S and a molecular weight of 410.63 g/mol. Its IUPAC name is (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine
PubChem CID51635946
Molecular FormulaC21H38N4O2S
Molecular Weight410.63 g/mol
Exact Mass410.27
IUPAC Name(3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCCCn1c(CN2CC[C@@H](N(CC)CC)C2)cnc1S(=O)(=O)CC1CCC1
InChIInChI=1S/C21H38N4O2S/c1-4-7-12-25-20(16-23-13-11-19(15-23)24(5-2)6-3)14-22-21(25)28(26,27)17-18-9-8-10-18/h14,18-19H,4-13,15-17H2,1-3H3/t19-/m1/s1
InChIKeyQHPKQQRYIMQRJY-LJQANCHMSA-N
XLogP3.17
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine?
The IUPAC name of (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine (CID 51635946) is (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine is CCCCn1c(CN2CC[C@@H](N(CC)CC)C2)cnc1S(=O)(=O)CC1CCC1.
What is the InChIKey of (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine?
The InChIKey is QHPKQQRYIMQRJY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H38N4O2S/c1-4-7-12-25-20(16-23-13-11-19(15-23)24(5-2)6-3)14-22-21(25)28(26,27)17-18-9-8-10-18/h14,18-19H,4-13,15-17H2,1-3H3/t19-/m1/s1.
What are the key properties of (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine?
(3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine has a molecular weight of 410.63 g/mol, XLogP of 3.17, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]-N,N-diethylpyrrolidin-3-amine is sourced from PubChem (CID 51635946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).