N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine

C19H35N3O3S — CID 45203590

IUPACN-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine
SMILESCC(C)CCn1c(CN(C)CC2CCCCO2)cnc1S(=O)(=O)C(C)C
InChIInChI=1S/C19H35N3O3S/c1-15(2)9-10-22-17(12-20-19(22)26(23,24)16(3)4)13-21(5)14-18-8-6-7-11-25-18/h12,15-16,18H,6-11,13-14H2,1-5H3
InChIKeyMCIMTZDDMVXQST-UHFFFAOYSA-N
MW385.57 g/mol
LogP3.11
Rot. Bonds9

About N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine

N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine (PubChem CID 45203590) has the molecular formula C19H35N3O3S and a molecular weight of 385.57 g/mol. Its IUPAC name is N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine
PubChem CID45203590
Molecular FormulaC19H35N3O3S
Molecular Weight385.57 g/mol
Exact Mass385.24
IUPAC NameN-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine
SMILESCC(C)CCn1c(CN(C)CC2CCCCO2)cnc1S(=O)(=O)C(C)C
InChIInChI=1S/C19H35N3O3S/c1-15(2)9-10-22-17(12-20-19(22)26(23,24)16(3)4)13-21(5)14-18-8-6-7-11-25-18/h12,15-16,18H,6-11,13-14H2,1-5H3
InChIKeyMCIMTZDDMVXQST-UHFFFAOYSA-N
XLogP3.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine
CID 42289096
2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
CID 42517541
4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}morpholine
CID 45185543
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperazine
CID 45207185
4-methyl-1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}piperidine
CID 45210739
(1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinyl)methanol
CID 45216013
1-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-3-piperidinol
CID 45216916
4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 45220977
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
CID 45239287
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine
CID 28389274
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
Sdccgsbi-0117255.P001
CID 42529828

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine?
The IUPAC name of N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine (CID 45203590) is N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine.
What is the SMILES notation for N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine?
The canonical SMILES for N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine is CC(C)CCn1c(CN(C)CC2CCCCO2)cnc1S(=O)(=O)C(C)C.
What is the InChIKey of N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine?
The InChIKey is MCIMTZDDMVXQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3S/c1-15(2)9-10-22-17(12-20-19(22)26(23,24)16(3)4)13-21(5)14-18-8-6-7-11-25-18/h12,15-16,18H,6-11,13-14H2,1-5H3.
What are the key properties of N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine?
N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine has a molecular weight of 385.57 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]-1-(oxan-2-yl)methanamine is sourced from PubChem (CID 45203590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).