ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate

C25H34N2O2 — CID 54332767

IUPACethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate
SMILESCCOC(=O)CCCC1Cc2ccccc2N(CCCN(C)C)c2ccccc21
InChIInChI=1S/C25H34N2O2/c1-4-29-25(28)16-9-12-20-19-21-11-5-7-14-23(21)27(18-10-17-26(2)3)24-15-8-6-13-22(20)24/h5-8,11,13-15,20H,4,9-10,12,16-19H2,1-3H3
InChIKeySZMNBAJBXHRJTK-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.15
Rot. Bonds9

About ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate

ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate (PubChem CID 54332767) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate
PubChem CID54332767
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Nameethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate
SMILESCCOC(=O)CCCC1Cc2ccccc2N(CCCN(C)C)c2ccccc21
InChIInChI=1S/C25H34N2O2/c1-4-29-25(28)16-9-12-20-19-21-11-5-7-14-23(21)27(18-10-17-26(2)3)24-15-8-6-13-22(20)24/h5-8,11,13-15,20H,4,9-10,12,16-19H2,1-3H3
InChIKeySZMNBAJBXHRJTK-UHFFFAOYSA-N
XLogP5.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate with MolForge

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Related Compounds

(5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40526895
3-(dimethylamino)propyl (5S)-11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-5-carboxylate
CID 40527436
[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]-pyrrolidin-1-ylmethanone
CID 4568043
(5S)-11-[3-(dimethylamino)propyl]-N-(2,3-dimethylphenyl)-5,6-dihydrobenzo[b][1]benzazepine-5-carboxamide
CID 40527864
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydron;chloride
CID 657207
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
2-[(5S)-5-(aminomethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]ethanol
CID 125496402
ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate
CID 79220753
ethyl 4-(2,4-dioxoquinolin-1-yl)butanoate
CID 139237459
2-(3-ethylsulfanyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;oxalic acid
CID 3041831

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate?
The IUPAC name of ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate (CID 54332767) is ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate.
What is the SMILES notation for ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate?
The canonical SMILES for ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate is CCOC(=O)CCCC1Cc2ccccc2N(CCCN(C)C)c2ccccc21.
What is the InChIKey of ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate?
The InChIKey is SZMNBAJBXHRJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-4-29-25(28)16-9-12-20-19-21-11-5-7-14-23(21)27(18-10-17-26(2)3)24-15-8-6-13-22(20)24/h5-8,11,13-15,20H,4,9-10,12,16-19H2,1-3H3.
What are the key properties of ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate?
ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate has a molecular weight of 394.56 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-5-yl]butanoate is sourced from PubChem (CID 54332767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).