[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride

C18H29Cl2N3O2 — CID 120646209

IUPAC[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride
SMILESCOCC1(C(=O)N2CCN(C)c3ccccc3C2)CCNCC1.Cl.Cl
InChIInChI=1S/C18H27N3O2.2ClH/c1-20-11-12-21(13-15-5-3-4-6-16(15)20)17(22)18(14-23-2)7-9-19-10-8-18;;/h3-6,19H,7-14H2,1-2H3;2*1H
InChIKeyWYJVMYVLBXVDFD-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.32
Rot. Bonds3

About [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride

[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride (PubChem CID 120646209) has the molecular formula C18H29Cl2N3O2 and a molecular weight of 390.36 g/mol. Its IUPAC name is [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride
PubChem CID120646209
Molecular FormulaC18H29Cl2N3O2
Molecular Weight390.36 g/mol
Exact Mass389.16
IUPAC Name[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride
SMILESCOCC1(C(=O)N2CCN(C)c3ccccc3C2)CCNCC1.Cl.Cl
InChIInChI=1S/C18H27N3O2.2ClH/c1-20-11-12-21(13-15-5-3-4-6-16(15)20)17(22)18(14-23-2)7-9-19-10-8-18;;/h3-6,19H,7-14H2,1-2H3;2*1H
InChIKeyWYJVMYVLBXVDFD-UHFFFAOYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride?
The IUPAC name of [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride (CID 120646209) is [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride?
The canonical SMILES for [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride is COCC1(C(=O)N2CCN(C)c3ccccc3C2)CCNCC1.Cl.Cl.
What is the InChIKey of [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride?
The InChIKey is WYJVMYVLBXVDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.2ClH/c1-20-11-12-21(13-15-5-3-4-6-16(15)20)17(22)18(14-23-2)7-9-19-10-8-18;;/h3-6,19H,7-14H2,1-2H3;2*1H.
What are the key properties of [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride?
[4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride has a molecular weight of 390.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)piperidin-4-yl]-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120646209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).