ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C33H40N4O6 — CID 110168341

IUPACethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CCc1ccc(OC)c(OC)c1)C(=O)CN(C)C)c1ccccc1CC2
InChIInChI=1S/C33H40N4O6/c1-6-43-33(40)34-26-15-14-25-13-12-24-9-7-8-10-27(24)37(28(25)20-26)32(39)22-36(31(38)21-35(2)3)18-17-23-11-16-29(41-4)30(19-23)42-5/h7-11,14-16,19-20H,6,12-13,17-18,21-22H2,1-5H3,(H,34,40)
InChIKeySDKWBTMFPFTYTF-UHFFFAOYSA-N
MW588.71 g/mol
LogP4.67
Rot. Bonds11

About ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 110168341) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID110168341
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Nameethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CCc1ccc(OC)c(OC)c1)C(=O)CN(C)C)c1ccccc1CC2
InChIInChI=1S/C33H40N4O6/c1-6-43-33(40)34-26-15-14-25-13-12-24-9-7-8-10-27(24)37(28(25)20-26)32(39)22-36(31(38)21-35(2)3)18-17-23-11-16-29(41-4)30(19-23)42-5/h7-11,14-16,19-20H,6,12-13,17-18,21-22H2,1-5H3,(H,34,40)
InChIKeySDKWBTMFPFTYTF-UHFFFAOYSA-N
XLogP4.67
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]carbamate
CID 110169281
ethyl N-(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)carbamate
CID 110168366
ethyl 2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
CID 2875816
ethyl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 24746863
ethyl N-[11-[2-[(2-methylpropan-2-yl)oxy]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 127040386
[1-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-1-oxopropan-2-yl]-dimethylazanium chloride
CID 110167570
[2-[2-(methoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]-dimethylazanium
CID 6962358
3-(3,4-dimethoxyphenyl)-1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-1-propylurea
CID 70040355
ethyl N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamate
CID 7687938
2-(3,4-dimethoxyphenyl)-N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)acetamide
CID 16835104
methyl N-[11-[3-(1-hydroxyethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate;hydrochloride
CID 67877133
ethyl N-[5-[1-[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxoethyl]pyrrol-3-yl]-11-(2-imidazol-1-ylacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
CID 130318254

Frequently Asked Questions

What is the IUPAC name of ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 110168341) is ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CCc1ccc(OC)c(OC)c1)C(=O)CN(C)C)c1ccccc1CC2.
What is the InChIKey of ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is SDKWBTMFPFTYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-6-43-33(40)34-26-15-14-25-13-12-24-9-7-8-10-27(24)37(28(25)20-26)32(39)22-36(31(38)21-35(2)3)18-17-23-11-16-29(41-4)30(19-23)42-5/h7-11,14-16,19-20H,6,12-13,17-18,21-22H2,1-5H3,(H,34,40).
What are the key properties of ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 588.71 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[11-[2-[2-(3,4-dimethoxyphenyl)ethyl-[2-(dimethylamino)acetyl]amino]acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 110168341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).