propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate

C23H27ClN2O2 — CID 143312650

IUPACpropyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCCCOC(=O)N1CCCC(c2cc(Cl)ccc2N)=CC1c1ccc(C)cc1
InChIInChI=1S/C23H27ClN2O2/c1-3-13-28-23(27)26-12-4-5-18(20-15-19(24)10-11-21(20)25)14-22(26)17-8-6-16(2)7-9-17/h6-11,14-15,22H,3-5,12-13,25H2,1-2H3
InChIKeyFJQAYAMARKKUAZ-UHFFFAOYSA-N
MW398.93 g/mol
LogP6.00
Rot. Bonds4

About propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate

propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 143312650) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namepropyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
PubChem CID143312650
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Namepropyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCCCOC(=O)N1CCCC(c2cc(Cl)ccc2N)=CC1c1ccc(C)cc1
InChIInChI=1S/C23H27ClN2O2/c1-3-13-28-23(27)26-12-4-5-18(20-15-19(24)10-11-21(20)25)14-22(26)17-8-6-16(2)7-9-17/h6-11,14-15,22H,3-5,12-13,25H2,1-2H3
InChIKeyFJQAYAMARKKUAZ-UHFFFAOYSA-N
XLogP6.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate with MolForge

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Related Compounds

propyl 4-(2-amino-5-methylphenyl)-6-[4-(2-methoxyethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143312591
methyl 4-(2-amino-5-chlorophenyl)-6-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143536064
ethyl 4-(2-amino-5-chlorophenyl)-6-(2-phenylpropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143312889
4-(2-amino-5-chlorophenyl)-6-[4-[3-(dimethylamino)propoxy]phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143111655
4-(2-amino-5-chlorophenyl)-6-[4-(2,3-dihydroxypropoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 143536008
ethyl (6S)-6-(4-methoxyphenyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 134951963
4-(2-amino-5-chlorophenyl)-6-(3,5-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;methoxymethane
CID 143111519
(2-amino-5-chlorophenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62123342
propyl 2-amino-4-chlorobenzoate
CID 28690133
tert-butyl 2-(4-amino-3-fluorophenyl)piperidine-1-carboxylate
CID 83404783
propyl 2-oxopyrrolidine-1-carboxylate
CID 54526452
propyl 2,5-dichlorobenzoate
CID 43389536

Frequently Asked Questions

What is the IUPAC name of propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 143312650) is propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate is CCCOC(=O)N1CCCC(c2cc(Cl)ccc2N)=CC1c1ccc(C)cc1.
What is the InChIKey of propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate?
The InChIKey is FJQAYAMARKKUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-3-13-28-23(27)26-12-4-5-18(20-15-19(24)10-11-21(20)25)14-22(26)17-8-6-16(2)7-9-17/h6-11,14-15,22H,3-5,12-13,25H2,1-2H3.
What are the key properties of propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate?
propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 398.93 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(2-amino-5-chlorophenyl)-7-(4-methylphenyl)-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 143312650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).