1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one

C21H26N2O2 — CID 91924125

IUPAC1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one
SMILESCOCCN1CCCN(C(=O)CCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H26N2O2/c1-25-17-16-22-14-7-15-23(20-11-6-5-10-19(20)22)21(24)13-12-18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3
InChIKeyODQBSRYAGPPETH-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.51
Rot. Bonds6

About 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one

1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one (PubChem CID 91924125) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one
PubChem CID91924125
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one
SMILESCOCCN1CCCN(C(=O)CCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H26N2O2/c1-25-17-16-22-14-7-15-23(20-11-6-5-10-19(20)22)21(24)13-12-18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3
InChIKeyODQBSRYAGPPETH-UHFFFAOYSA-N
XLogP3.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methoxyphenyl)-[1-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]methanone
CID 91911914
1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054822
3-(2-methoxyphenyl)-1-[4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroquinoxalin-1-yl]propan-1-one
CID 110361480
(3aR,7aR)-4-(2-methoxyethyl)-1-(3-phenylpropanoyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460746
ethyl N-[2-(1-benzyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-oxoethyl]carbamate
CID 126811854
(NZ)-N-[1-(2-methoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337205
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-methoxypropan-1-one
CID 104537376
1-(2-methoxyethyl)-3-[4-(4-phenylbutanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 71687199
1-[4-(2-pyrrolidin-1-ylethyl)-2,3-dihydroquinoxalin-1-yl]butan-1-one
CID 110361424
1-[1-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-2-methoxyethanone
CID 91924137
methyl 2-(5-acetyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)acetate
CID 71866198
1-[1-(5-hydroxypentyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
CID 111544071

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one (CID 91924125) is 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one is COCCN1CCCN(C(=O)CCc2ccccc2)c2ccccc21.
What is the InChIKey of 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one?
The InChIKey is ODQBSRYAGPPETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-25-17-16-22-14-7-15-23(20-11-6-5-10-19(20)22)21(24)13-12-18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3.
What are the key properties of 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one?
1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one has a molecular weight of 338.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 91924125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).