2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine

C29H40N2O3 — CID 167039085

IUPAC2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C)CCN3CC2CN(C)CCO2)cc1
InChIInChI=1S/C29H40N2O3/c1-4-5-15-32-17-18-34-27-9-6-24(7-10-27)25-8-11-29-26(20-25)19-23(2)12-13-31(29)22-28-21-30(3)14-16-33-28/h6-11,19-20,28H,4-5,12-18,21-22H2,1-3H3
InChIKeyNWDPYLVUISNCHB-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.49
Rot. Bonds10

About 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine

2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine (PubChem CID 167039085) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine.

Molecular Properties

Compound Name2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine
PubChem CID167039085
Molecular FormulaC29H40N2O3
Molecular Weight464.65 g/mol
Exact Mass464.30
IUPAC Name2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C)CCN3CC2CN(C)CCO2)cc1
InChIInChI=1S/C29H40N2O3/c1-4-5-15-32-17-18-34-27-9-6-24(7-10-27)25-8-11-29-26(20-25)19-23(2)12-13-31(29)22-28-21-30(3)14-16-33-28/h6-11,19-20,28H,4-5,12-18,21-22H2,1-3H3
InChIKeyNWDPYLVUISNCHB-UHFFFAOYSA-N
XLogP5.49
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((4-((2-(4-Cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)malononitrile
CID 104687
1-[(2,4,6-Trimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine hydrochloride (4)
CID 91937906
1-Methyl-4-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]piperazine
CID 57672016
1-(4-Tert-butylphenoxy)-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2-propanol
CID 2920037
1-[(2,6-Dimethylphenoxy)ethoxyethyl]-4-(2-methoxyphenyl)piperazine hydrochloride
CID 91937908
1-p-Tolyloxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260296
1-(2-Tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 3451370
1-Phenoxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260288
(S)-4-(2-(Indolin-1-yl)ethyl)-2-(phenoxymethyl)morpholine
CID 71062646
1-(3-Methylphenoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 260295
1-(2-Allylphenoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 3237370
1-(4-Methyl-2-prop-2-enylphenoxy)-3-(4-phenyl-1-piperazinyl)-2-propanol
CID 3237971

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine?
The IUPAC name of 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine (CID 167039085) is 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine.
What is the SMILES notation for 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine?
The canonical SMILES for 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C)CCN3CC2CN(C)CCO2)cc1.
What is the InChIKey of 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine?
The InChIKey is NWDPYLVUISNCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-4-5-15-32-17-18-34-27-9-6-24(7-10-27)25-8-11-29-26(20-25)19-23(2)12-13-31(29)22-28-21-30(3)14-16-33-28/h6-11,19-20,28H,4-5,12-18,21-22H2,1-3H3.
What are the key properties of 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine?
2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine has a molecular weight of 464.65 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-(2-butoxyethoxy)phenyl]-4-methyl-2,3-dihydro-1-benzazepin-1-yl]methyl]-4-methylmorpholine is sourced from PubChem (CID 167039085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).