(3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C19H32N2O — CID 6468261

IUPAC(3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1
InChIInChI=1S/C19H32N2O/c1-17-9-15-10-18(2,12-17)14-19(11-15,13-17)16(22)21-6-4-5-20(3)7-8-21/h15H,4-14H2,1-3H3
InChIKeyJDMDJTZNRNWHLW-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.15
Rot. Bonds1

About (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 6468261) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID6468261
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name(3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1
InChIInChI=1S/C19H32N2O/c1-17-9-15-10-18(2,12-17)14-19(11-15,13-17)16(22)21-6-4-5-20(3)7-8-21/h15H,4-14H2,1-3H3
InChIKeyJDMDJTZNRNWHLW-UHFFFAOYSA-N
XLogP3.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dimethyl-1-adamantyl)-(4-methylpiperazin-1-yl)methanone chloride
CID 53351415
1-(azepan-1-yl)-2-[4-(3,5-dimethyladamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 112799001
(4-bromopiperidin-1-yl)-(3,5-dimethyl-1-adamantyl)methanone
CID 80655445
[(3R,5R)-3,5-dimethyl-1-adamantyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 98262293
(3,5-dimethyl-1-adamantyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 119564263
(3,5-dimethyl-1-adamantyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79423039
[(3R,5R)-3,5-dimethyl-1-adamantyl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 98211204
(3,5-dimethyl-1-adamantyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 6467638
(3,5-dimethyl-1-adamantyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119644766
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
(3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 6467515
(3,5-dimethyl-1-adamantyl)-(2-methylpiperidin-1-yl)methanone
CID 112793031

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 6468261) is (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC1.
What is the InChIKey of (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is JDMDJTZNRNWHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O/c1-17-9-15-10-18(2,12-17)14-19(11-15,13-17)16(22)21-6-4-5-20(3)7-8-21/h15H,4-14H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 304.48 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-adamantyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 6468261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).