1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine

C26H33NO2 — CID 178167067

IUPAC1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine
SMILESC=C(OCC)C(C)(C(=C)OCC)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H33NO2/c1-6-28-20(3)26(5,21(4)29-7-2)24-18-27(19-24)25(22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-25H,3-4,6-7,18-19H2,1-2,5H3
InChIKeyNTVKCEYQRYPCKR-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.81
Rot. Bonds10

About 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine

1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine (PubChem CID 178167067) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine.

Molecular Properties

Compound Name1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine
PubChem CID178167067
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine
SMILESC=C(OCC)C(C)(C(=C)OCC)C1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H33NO2/c1-6-28-20(3)26(5,21(4)29-7-2)24-18-27(19-24)25(22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-25H,3-4,6-7,18-19H2,1-2,5H3
InChIKeyNTVKCEYQRYPCKR-UHFFFAOYSA-N
XLogP5.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine 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

ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
CID 29133609
ethyl 2-methyl-2-[(3R)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]propanoate
CID 11778924
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
ethyl 2-(4-benzhydrylpiperazin-1-yl)-3-oxobutanoate
CID 175095148
ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate
CID 70883953
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
2-(1-benzhydrylazetidin-3-yl)oxyethanol
CID 142434667
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
ethyl 2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-phenylacetate
CID 103715635
ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
CID 86609282

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine?
The IUPAC name of 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine (CID 178167067) is 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine.
What is the SMILES notation for 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine?
The canonical SMILES for 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine is C=C(OCC)C(C)(C(=C)OCC)C1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine?
The InChIKey is NTVKCEYQRYPCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-6-28-20(3)26(5,21(4)29-7-2)24-18-27(19-24)25(22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24-25H,3-4,6-7,18-19H2,1-2,5H3.
What are the key properties of 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine?
1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine has a molecular weight of 391.56 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(2,4-diethoxy-3-methylpenta-1,4-dien-3-yl)azetidine is sourced from PubChem (CID 178167067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).