(3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

C19H37Cl2N3O — CID 119875727

IUPAC(3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1CCCC(C(=O)N2CCCC(CN3CCCCCC3)C2)C1
InChIInChI=1S/C19H35N3O.2ClH/c20-18-9-5-8-17(13-18)19(23)22-12-6-7-16(15-22)14-21-10-3-1-2-4-11-21;;/h16-18H,1-15,20H2;2*1H
InChIKeyLVNAHCOTJAOYKW-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.46
Rot. Bonds3

About (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride

(3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119875727) has the molecular formula C19H37Cl2N3O and a molecular weight of 394.43 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119875727
Molecular FormulaC19H37Cl2N3O
Molecular Weight394.43 g/mol
Exact Mass393.23
IUPAC Name(3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC1CCCC(C(=O)N2CCCC(CN3CCCCCC3)C2)C1
InChIInChI=1S/C19H35N3O.2ClH/c20-18-9-5-8-17(13-18)19(23)22-12-6-7-16(15-22)14-21-10-3-1-2-4-11-21;;/h16-18H,1-15,20H2;2*1H
InChIKeyLVNAHCOTJAOYKW-UHFFFAOYSA-N
XLogP3.46
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminocyclohexyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 119859687
(3-aminocyclohexyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669540
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003
3-[1-(3-aminocyclohexanecarbonyl)piperidin-3-yl]propanamide
CID 119758308
(3-aminocyclohexyl)-[3-(2-methylpropyl)piperidin-1-yl]methanone
CID 119807817
(3-aminocyclopentyl)-[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119867638
N-[[1-(3-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 119761565
2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
CID 119844122
(3-aminocyclohexyl)-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119897515
(3-aminocyclopentyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103810664
3-(piperidin-1-ylmethyl)cyclohexan-1-amine
CID 63044906
[3-(aminomethyl)piperidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119260151

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride (CID 119875727) is (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is Cl.Cl.NC1CCCC(C(=O)N2CCCC(CN3CCCCCC3)C2)C1.
What is the InChIKey of (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is LVNAHCOTJAOYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O.2ClH/c20-18-9-5-8-17(13-18)19(23)22-12-6-7-16(15-22)14-21-10-3-1-2-4-11-21;;/h16-18H,1-15,20H2;2*1H.
What are the key properties of (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride?
(3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 394.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[3-(azepan-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119875727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).