5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C22H27N3O3 — CID 42927848

IUPAC5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCOc1ccccc1CN(C)CC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C22H27N3O3/c1-4-28-20-12-8-5-9-17(20)14-24(3)15-22(27)25-16(2)13-21(26)23-18-10-6-7-11-19(18)25/h5-12,16H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyLXMZAFCPGCTSTN-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.28
Rot. Bonds6

About 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 42927848) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID42927848
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCOc1ccccc1CN(C)CC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C22H27N3O3/c1-4-28-20-12-8-5-9-17(20)14-24(3)15-22(27)25-16(2)13-21(26)23-18-10-6-7-11-19(18)25/h5-12,16H,4,13-15H2,1-3H3,(H,23,26)
InChIKeyLXMZAFCPGCTSTN-UHFFFAOYSA-N
XLogP3.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 42927848) is 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CCOc1ccccc1CN(C)CC(=O)N1c2ccccc2NC(=O)CC1C.
What is the InChIKey of 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is LXMZAFCPGCTSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-28-20-12-8-5-9-17(20)14-24(3)15-22(27)25-16(2)13-21(26)23-18-10-6-7-11-19(18)25/h5-12,16H,4,13-15H2,1-3H3,(H,23,26).
What are the key properties of 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 381.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-ethoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 42927848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).