(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride

C18H21ClN2O3 — CID 119521177

IUPAC(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
SMILESCOc1ccc(OC)c(C(=O)N2CCNCc3ccccc32)c1.Cl
InChIInChI=1S/C18H20N2O3.ClH/c1-22-14-7-8-17(23-2)15(11-14)18(21)20-10-9-19-12-13-5-3-4-6-16(13)20;/h3-8,11,19H,9-10,12H2,1-2H3;1H
InChIKeyFNXPRJIGMNTFHI-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.88
Rot. Bonds3

About (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride

(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride (PubChem CID 119521177) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
PubChem CID119521177
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Name(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
SMILESCOc1ccc(OC)c(C(=O)N2CCNCc3ccccc32)c1.Cl
InChIInChI=1S/C18H20N2O3.ClH/c1-22-14-7-8-17(23-2)15(11-14)18(21)20-10-9-19-12-13-5-3-4-6-16(13)20;/h3-8,11,19H,9-10,12H2,1-2H3;1H
InChIKeyFNXPRJIGMNTFHI-UHFFFAOYSA-N
XLogP2.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-dimethylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521196
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
(2,5-dihydroxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107725080
3-(4-methoxyphenyl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521224
4-(2,5-dimethoxybenzoyl)-1,3-dihydroquinoxalin-2-one
CID 16864034
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
(4-methylthiophen-3-yl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79808011
3-methoxy-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 55178045
2,3-dihydroindol-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 47845275
3,4-dihydro-2H-quinolin-1-yl-(2-methoxyphenyl)methanone
CID 903128
1H-pyrazol-4-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63100676
(3-fluoro-4-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 64951302

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The IUPAC name of (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride (CID 119521177) is (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The canonical SMILES for (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride is COc1ccc(OC)c(C(=O)N2CCNCc3ccccc32)c1.Cl.
What is the InChIKey of (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The InChIKey is FNXPRJIGMNTFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.ClH/c1-22-14-7-8-17(23-2)15(11-14)18(21)20-10-9-19-12-13-5-3-4-6-16(13)20;/h3-8,11,19H,9-10,12H2,1-2H3;1H.
What are the key properties of (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
(2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119521177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).