1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine

C21H33N5O2S — CID 25287503

IUPAC1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCN(Cc1nccn1C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1
InChIInChI=1S/C21H33N5O2S/c1-24(15-20-22-10-11-25(20)2)14-19-12-23-21(29(27,28)16-18-8-9-18)26(19)13-17-6-4-3-5-7-17/h10-12,17-18H,3-9,13-16H2,1-2H3
InChIKeyCRBFXSDSACEKJF-UHFFFAOYSA-N
MW419.60 g/mol
LogP3.01
Rot. Bonds9

About 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine

1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine (PubChem CID 25287503) has the molecular formula C21H33N5O2S and a molecular weight of 419.60 g/mol. Its IUPAC name is 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
PubChem CID25287503
Molecular FormulaC21H33N5O2S
Molecular Weight419.60 g/mol
Exact Mass419.24
IUPAC Name1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine
SMILESCN(Cc1nccn1C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1
InChIInChI=1S/C21H33N5O2S/c1-24(15-20-22-10-11-25(20)2)14-19-12-23-21(29(27,28)16-18-8-9-18)26(19)13-17-6-4-3-5-7-17/h10-12,17-18H,3-9,13-16H2,1-2H3
InChIKeyCRBFXSDSACEKJF-UHFFFAOYSA-N
XLogP3.01
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine (CID 25287503) is 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine is CN(Cc1nccn1C)Cc1cnc(S(=O)(=O)CC2CC2)n1CC1CCCCC1.
What is the InChIKey of 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine?
The InChIKey is CRBFXSDSACEKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2S/c1-24(15-20-22-10-11-25(20)2)14-19-12-23-21(29(27,28)16-18-8-9-18)26(19)13-17-6-4-3-5-7-17/h10-12,17-18H,3-9,13-16H2,1-2H3.
What are the key properties of 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine?
1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine has a molecular weight of 419.60 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylmethyl)-2-(cyclopropylmethylsulfonyl)imidazol-4-yl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 25287503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).