2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride

C18H34Cl2N4O2 — CID 119844122

IUPAC2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
SMILESCl.Cl.NC1CCCC(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C18H32N4O2.2ClH/c19-16-6-3-5-15(13-16)18(24)22-10-4-7-20(11-12-22)14-17(23)21-8-1-2-9-21;;/h15-16H,1-14,19H2;2*1H
InChIKeyWZWBOHNKFJVALC-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.50
Rot. Bonds3

About 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride

2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride (PubChem CID 119844122) has the molecular formula C18H34Cl2N4O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
PubChem CID119844122
Molecular FormulaC18H34Cl2N4O2
Molecular Weight409.40 g/mol
Exact Mass408.21
IUPAC Name2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride
SMILESCl.Cl.NC1CCCC(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)C1
InChIInChI=1S/C18H32N4O2.2ClH/c19-16-6-3-5-15(13-16)18(24)22-10-4-7-20(11-12-22)14-17(23)21-8-1-2-9-21;;/h15-16H,1-14,19H2;2*1H
InChIKeyWZWBOHNKFJVALC-UHFFFAOYSA-N
XLogP1.50
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride with MolForge

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Related Compounds

2-[4-(3-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119844119
1-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 119876001
(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
2-[1-(3-aminocyclohexanecarbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 119735026
2-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 119834234
(3-aminocyclohexyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55134344
1-[4-(3-aminocyclohexanecarbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 119399092
(3-aminocyclopentyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844283
(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 91660417
2-[4-(piperidine-3-carbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 119844103

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
The IUPAC name of 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride (CID 119844122) is 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride.
What is the SMILES notation for 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
The canonical SMILES for 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride is Cl.Cl.NC1CCCC(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)C1.
What is the InChIKey of 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
The InChIKey is WZWBOHNKFJVALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2.2ClH/c19-16-6-3-5-15(13-16)18(24)22-10-4-7-20(11-12-22)14-17(23)21-8-1-2-9-21;;/h15-16H,1-14,19H2;2*1H.
What are the key properties of 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride?
2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride has a molecular weight of 409.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone;dihydrochloride is sourced from PubChem (CID 119844122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).