dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate

C20H25NO4 — CID 101218036

IUPACdimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate
SMILESCCCCN1C(c2ccccc2)=CCCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C20H25NO4/c1-4-5-14-21-17(15-10-7-6-8-11-15)13-9-12-16(19(22)24-2)18(21)20(23)25-3/h6-8,10-11,13H,4-5,9,12,14H2,1-3H3
InChIKeyLMHHAMHXKTYQAO-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.52
Rot. Bonds6

About dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate

dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate (PubChem CID 101218036) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate
PubChem CID101218036
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namedimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate
SMILESCCCCN1C(c2ccccc2)=CCCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C20H25NO4/c1-4-5-14-21-17(15-10-7-6-8-11-15)13-9-12-16(19(22)24-2)18(21)20(23)25-3/h6-8,10-11,13H,4-5,9,12,14H2,1-3H3
InChIKeyLMHHAMHXKTYQAO-UHFFFAOYSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate 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

2-(N-Benzyl-N-methylamino)ethyl 3-amino-2-butenoate
CID 12529188
methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
CID 11174826
methyl (E)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
CID 11336398
Diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate
CID 44825764
diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44549822
Ethyl 1-benzyl-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
CID 14470232
methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate
CID 101445638
Dimethyl 6-benzyl-5-oxo-6-azaspiro[3.4]oct-7-ene-7,8-dicarboxylate
CID 154715909
Methyl 2-(dibenzylamino)pentanoate
CID 169612928
2-(N-Methylbenzylamino)ethyl 3-aminobut-2-enoate
CID 10332264
2-[Benzyl(methyl)amino]ethyl 3-aminobut-2-enoate
CID 53423385
Benzylmethylamino-1,2-bis(methoxycarbonyl)ethylene
CID 6381219

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate (CID 101218036) is dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate is CCCCN1C(c2ccccc2)=CCCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate?
The InChIKey is LMHHAMHXKTYQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-4-5-14-21-17(15-10-7-6-8-11-15)13-9-12-16(19(22)24-2)18(21)20(23)25-3/h6-8,10-11,13H,4-5,9,12,14H2,1-3H3.
What are the key properties of dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate?
dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate is sourced from PubChem (CID 101218036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).