[4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane

C24H50N4O — CID 162207671

IUPAC[4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane
SMILESC.C.CC.CC.Cc1nc(C2CC(C)CN2C(=O)C2CCC(CN)CC2)[nH]c1C
InChIInChI=1S/C18H30N4O.2C2H6.2CH4/c1-11-8-16(17-20-12(2)13(3)21-17)22(10-11)18(23)15-6-4-14(9-19)5-7-15;2*1-2;;/h11,14-16H,4-10,19H2,1-3H3,(H,20,21);2*1-2H3;2*1H4
InChIKeyZSKLQAQQHSSWHR-UHFFFAOYSA-N
MW410.69 g/mol
LogP6.03
Rot. Bonds3

About [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane

[4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane (PubChem CID 162207671) has the molecular formula C24H50N4O and a molecular weight of 410.69 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane
PubChem CID162207671
Molecular FormulaC24H50N4O
Molecular Weight410.69 g/mol
Exact Mass410.40
IUPAC Name[4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane
SMILESC.C.CC.CC.Cc1nc(C2CC(C)CN2C(=O)C2CCC(CN)CC2)[nH]c1C
InChIInChI=1S/C18H30N4O.2C2H6.2CH4/c1-11-8-16(17-20-12(2)13(3)21-17)22(10-11)18(23)15-6-4-14(9-19)5-7-15;2*1-2;;/h11,14-16H,4-10,19H2,1-3H3,(H,20,21);2*1-2H3;2*1H4
InChIKeyZSKLQAQQHSSWHR-UHFFFAOYSA-N
XLogP6.03
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide
CID 118122156
methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 130216669
tert-butyl (2S,4S)-2-(4-iodo-5-methyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67209063
[2-(4,5-dimethyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-(thian-3-yl)methanone
CID 136559553
1-[4-(aminomethyl)cyclohexanecarbonyl]-2-methylpiperidine-4-carboxylic acid
CID 106742867
[4-(aminomethyl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 55115030
[4-(aminomethyl)cyclohexyl]-(3-methylthiomorpholin-4-yl)methanone
CID 79526543
[4-(aminomethyl)piperidin-1-yl]-(4-methylcyclohexyl)methanone
CID 81468169
[4-(aminomethyl)cyclohexyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 62806035
4-(aminomethyl)-N-(3-methylcyclobutyl)cyclohexane-1-carboxamide
CID 104963769
(2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
CID 89103770
[4-(aminomethyl)cyclohexyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 104963820

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane?
The IUPAC name of [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane (CID 162207671) is [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane is C.C.CC.CC.Cc1nc(C2CC(C)CN2C(=O)C2CCC(CN)CC2)[nH]c1C.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane?
The InChIKey is ZSKLQAQQHSSWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.2C2H6.2CH4/c1-11-8-16(17-20-12(2)13(3)21-17)22(10-11)18(23)15-6-4-14(9-19)5-7-15;2*1-2;;/h11,14-16H,4-10,19H2,1-3H3,(H,20,21);2*1-2H3;2*1H4.
What are the key properties of [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane?
[4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane has a molecular weight of 410.69 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]methanone;ethane;methane is sourced from PubChem (CID 162207671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).