2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine

C27H37N3O4 — CID 15587280

IUPAC2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine
SMILESCCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OCCN(CC)CC)cc21
InChIInChI=1S/C27H37N3O4/c1-8-20-18(4)28-29-27(19-11-12-23(31-5)24(15-19)32-6)22-17-25(33-7)26(16-21(20)22)34-14-13-30(9-2)10-3/h11-12,15-17,20H,8-10,13-14H2,1-7H3
InChIKeyQZZVNZDYDNOZQK-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.15
Rot. Bonds11

About 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine

2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine (PubChem CID 15587280) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine
PubChem CID15587280
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine
SMILESCCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OCCN(CC)CC)cc21
InChIInChI=1S/C27H37N3O4/c1-8-20-18(4)28-29-27(19-11-12-23(31-5)24(15-19)32-6)22-17-25(33-7)26(16-21(20)22)34-14-13-30(9-2)10-3/h11-12,15-17,20H,8-10,13-14H2,1-7H3
InChIKeyQZZVNZDYDNOZQK-UHFFFAOYSA-N
XLogP5.15
TPSA64.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethoxyphenyl)-5-ethyl-7-methoxy-4-methyl-5H-2,3-benzodiazepine;ethane
CID 142904993
(5R)-5-ethyl-1-(3-hydroxy-4-methoxyphenyl)-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-ol
CID 135430560
5-ethyl-1-(3-fluorophenyl)-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
CID 15587247
1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone
CID 58919517
1-(3,4-dimethoxyphenyl)-4-ethyl-7,8-dimethoxy-5-methyl-5H-2,3-benzodiazepine
CID 15587233
2-[(5R)-7,8-diethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepin-1-yl]phenol
CID 135414423
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
CID 174806240
2-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988996
2-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-thiazole-4-carboxylic acid
CID 20986632
N,N-diethyl-2-[[6-methoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 5150564
N-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-2-(methylamino)acetamide
CID 119865025
8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 42631506

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine (CID 15587280) is 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine is CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OCCN(CC)CC)cc21.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine?
The InChIKey is QZZVNZDYDNOZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-8-20-18(4)28-29-27(19-11-12-23(31-5)24(15-19)32-6)22-17-25(33-7)26(16-21(20)22)34-14-13-30(9-2)10-3/h11-12,15-17,20H,8-10,13-14H2,1-7H3.
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine?
2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine has a molecular weight of 467.61 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethoxyphenyl)-5-ethyl-8-methoxy-4-methyl-5H-2,3-benzodiazepin-7-yl]oxy]-N,N-diethylethanamine is sourced from PubChem (CID 15587280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).