7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride

C19H30Cl2N4O2 — CID 119647314

IUPAC7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CCN3C)CC1.Cl.Cl
InChIInChI=1S/C19H28N4O2.2ClH/c1-3-20-13-14-6-10-23(11-7-14)19(25)15-4-5-17-16(12-15)21-18(24)8-9-22(17)2;;/h4-5,12,14,20H,3,6-11,13H2,1-2H3,(H,21,24);2*1H
InChIKeyXJMZKCGBJCUWFV-UHFFFAOYSA-N
MW417.38 g/mol
LogP2.77
Rot. Bonds4

About 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride

7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride (PubChem CID 119647314) has the molecular formula C19H30Cl2N4O2 and a molecular weight of 417.38 g/mol. Its IUPAC name is 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride.

Molecular Properties

Compound Name7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride
PubChem CID119647314
Molecular FormulaC19H30Cl2N4O2
Molecular Weight417.38 g/mol
Exact Mass416.17
IUPAC Name7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CCN3C)CC1.Cl.Cl
InChIInChI=1S/C19H28N4O2.2ClH/c1-3-20-13-14-6-10-23(11-7-14)19(25)15-4-5-17-16(12-15)21-18(24)8-9-22(17)2;;/h4-5,12,14,20H,3,6-11,13H2,1-2H3,(H,21,24);2*1H
InChIKeyXJMZKCGBJCUWFV-UHFFFAOYSA-N
XLogP2.77
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride with MolForge

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Related Compounds

7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
1-methyl-7-(4-propylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 126770699
7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 126769933
2,3-dihydro-1H-inden-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648165
7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 99622294
(3,4-dimethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119646390
(3,4-diethoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119644683
(3-bromo-4-fluorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647709
(4-bromophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551597
2-butyl-5-[4-(ethylaminomethyl)piperidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119647488
7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 136587938
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008

Frequently Asked Questions

What is the IUPAC name of 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride?
The IUPAC name of 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride (CID 119647314) is 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride.
What is the SMILES notation for 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride?
The canonical SMILES for 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride is CCNCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CCN3C)CC1.Cl.Cl.
What is the InChIKey of 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride?
The InChIKey is XJMZKCGBJCUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.2ClH/c1-3-20-13-14-6-10-23(11-7-14)19(25)15-4-5-17-16(12-15)21-18(24)8-9-22(17)2;;/h4-5,12,14,20H,3,6-11,13H2,1-2H3,(H,21,24);2*1H.
What are the key properties of 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride?
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride has a molecular weight of 417.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride is sourced from PubChem (CID 119647314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).