N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine

C17H29N3O3S — CID 42094319

IUPACN-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCN(Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1)CC1CC1
InChIInChI=1S/C17H29N3O3S/c1-3-8-19(11-14-6-7-14)12-15-10-18-17(24(2,21)22)20(15)13-16-5-4-9-23-16/h10,14,16H,3-9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyLDFPRBROEYVJMR-INIZCTEOSA-N
MW355.50 g/mol
LogP2.09
Rot. Bonds9

About N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine

N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine (PubChem CID 42094319) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
PubChem CID42094319
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC NameN-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine
SMILESCCCN(Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1)CC1CC1
InChIInChI=1S/C17H29N3O3S/c1-3-8-19(11-14-6-7-14)12-15-10-18-17(24(2,21)22)20(15)13-16-5-4-9-23-16/h10,14,16H,3-9,11-13H2,1-2H3/t16-/m0/s1
InChIKeyLDFPRBROEYVJMR-INIZCTEOSA-N
XLogP2.09
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N,N'-triethyl-N'-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethane-1,2-diamine
CID 29023879
N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 42591240
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-(oxan-4-yl)ethanamine
CID 45236170
5-(chloromethyl)-2-methylsulfonyl-1-[[(2S)-oxolan-2-yl]methyl]imidazole
CID 94133723
N-methyl-N-[[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-2-piperidin-1-ylethanamine
CID 45208091
N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine
CID 28634943
N-[[2-(cyclopropylmethylsulfonyl)-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-ethyl-2-pyrrolidin-1-ylethanamine
CID 45243274
N-methyl-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-pyridin-2-ylethanamine
CID 28849513
N-benzyl-N-[[2-(cyclopropylmethylsulfonyl)-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]ethanamine
CID 42097521
N-methyl-2-(oxan-4-yl)-N-[[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methyl]ethanamine
CID 45212708
N-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(2-phenylethyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]propan-1-amine
CID 42095342
N-methyl-1-[2-methylsulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine
CID 45221043

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine (CID 42094319) is N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine is CCCN(Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1)CC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is LDFPRBROEYVJMR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-3-8-19(11-14-6-7-14)12-15-10-18-17(24(2,21)22)20(15)13-16-5-4-9-23-16/h10,14,16H,3-9,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine?
N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 355.50 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[2-methylsulfonyl-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 42094319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).