tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate

C36H59ClN2O5 — CID 142119318

IUPACtert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate
SMILESC=CC1=C(C(c2ccc(Cl)cc2C)C2CCN(C(=O)OC(C)(C)C)CC2)N=CCCC1.CC.CCC(C)(C)OC.COC=O
InChIInChI=1S/C26H35ClN2O2.C6H14O.C2H4O2.C2H6/c1-6-19-9-7-8-14-28-24(19)23(22-11-10-21(27)17-18(22)2)20-12-15-29(16-13-20)25(30)31-26(3,4)5;1-5-6(2,3)7-4;1-4-2-3;1-2/h6,10-11,14,17,20,23H,1,7-9,12-13,15-16H2,2-5H3;5H2,1-4H3;2H,1H3;1-2H3
InChIKeyDAJGDDBOWNHLDZ-UHFFFAOYSA-N
MW635.33 g/mol
LogP9.71
Rot. Bonds7

About tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate

tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate (PubChem CID 142119318) has the molecular formula C36H59ClN2O5 and a molecular weight of 635.33 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate
PubChem CID142119318
Molecular FormulaC36H59ClN2O5
Molecular Weight635.33 g/mol
Exact Mass634.41
IUPAC Nametert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate
SMILESC=CC1=C(C(c2ccc(Cl)cc2C)C2CCN(C(=O)OC(C)(C)C)CC2)N=CCCC1.CC.CCC(C)(C)OC.COC=O
InChIInChI=1S/C26H35ClN2O2.C6H14O.C2H4O2.C2H6/c1-6-19-9-7-8-14-28-24(19)23(22-11-10-21(27)17-18(22)2)20-12-15-29(16-13-20)25(30)31-26(3,4)5;1-5-6(2,3)7-4;1-4-2-3;1-2/h6,10-11,14,17,20,23H,1,7-9,12-13,15-16H2,2-5H3;5H2,1-4H3;2H,1H3;1-2H3
InChIKeyDAJGDDBOWNHLDZ-UHFFFAOYSA-N
XLogP9.71
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.33
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate with MolForge

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Related Compounds

tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate
CID 142119200
2-methylbutan-2-yl 4-[[4-chloro-2-[(E)-2-methylbut-1-enyl]phenyl]-(4,6-dimethyl-3H-azepin-7-yl)methyl]piperidine-1-carboxylate
CID 142119284
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 4-[1-(4-carbamoyl-2-methylphenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 152838956
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate
CID 142599106
tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate
CID 145283114
tert-butyl 4-[3-[4-(1-methoxyethyl)-3-methylphenoxy]propyl]piperidine-1-carboxylate
CID 123723111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate?
The IUPAC name of tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate (CID 142119318) is tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate?
The canonical SMILES for tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate is C=CC1=C(C(c2ccc(Cl)cc2C)C2CCN(C(=O)OC(C)(C)C)CC2)N=CCCC1.CC.CCC(C)(C)OC.COC=O.
What is the InChIKey of tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate?
The InChIKey is DAJGDDBOWNHLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O2.C6H14O.C2H4O2.C2H6/c1-6-19-9-7-8-14-28-24(19)23(22-11-10-21(27)17-18(22)2)20-12-15-29(16-13-20)25(30)31-26(3,4)5;1-5-6(2,3)7-4;1-4-2-3;1-2/h6,10-11,14,17,20,23H,1,7-9,12-13,15-16H2,2-5H3;5H2,1-4H3;2H,1H3;1-2H3.
What are the key properties of tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate?
tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate has a molecular weight of 635.33 g/mol, XLogP of 9.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-2-methylphenyl)-(6-ethenyl-4,5-dihydro-3H-azepin-7-yl)methyl]piperidine-1-carboxylate;ethane;2-methoxy-2-methylbutane;methyl formate is sourced from PubChem (CID 142119318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).