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

C31H43ClN2O2 — CID 142119284

IUPAC2-methylbutan-2-yl 4-[[4-chloro-2-[(E)-2-methylbut-1-enyl]phenyl]-(4,6-dimethyl-3H-azepin-7-yl)methyl]piperidine-1-carboxylate
SMILESCC/C(C)=C/c1cc(Cl)ccc1C(C1=C(C)C=C(C)CC=N1)C1CCN(C(=O)OC(C)(C)CC)CC1
InChIInChI=1S/C31H43ClN2O2/c1-8-21(3)19-25-20-26(32)10-11-27(25)28(29-23(5)18-22(4)12-15-33-29)24-13-16-34(17-14-24)30(35)36-31(6,7)9-2/h10-11,15,18-20,24,28H,8-9,12-14,16-17H2,1-7H3/b21-19+
InChIKeyDGKXFRWGTFGATL-XUTLUUPISA-N
MW511.15 g/mol
LogP8.97
Rot. Bonds7

About 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

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 (PubChem CID 142119284) has the molecular formula C31H43ClN2O2 and a molecular weight of 511.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-[[4-chloro-2-[(E)-2-methylbut-1-enyl]phenyl]-(4,6-dimethyl-3H-azepin-7-yl)methyl]piperidine-1-carboxylate
PubChem CID142119284
Molecular FormulaC31H43ClN2O2
Molecular Weight511.15 g/mol
Exact Mass510.30
IUPAC Name2-methylbutan-2-yl 4-[[4-chloro-2-[(E)-2-methylbut-1-enyl]phenyl]-(4,6-dimethyl-3H-azepin-7-yl)methyl]piperidine-1-carboxylate
SMILESCC/C(C)=C/c1cc(Cl)ccc1C(C1=C(C)C=C(C)CC=N1)C1CCN(C(=O)OC(C)(C)CC)CC1
InChIInChI=1S/C31H43ClN2O2/c1-8-21(3)19-25-20-26(32)10-11-27(25)28(29-23(5)18-22(4)12-15-33-29)24-13-16-34(17-14-24)30(35)36-31(6,7)9-2/h10-11,15,18-20,24,28H,8-9,12-14,16-17H2,1-7H3/b21-19+
InChIKeyDGKXFRWGTFGATL-XUTLUUPISA-N
XLogP8.97
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.15
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 4-[(E)-1-[4-chloro-2-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-methylpent-2-enyl]piperidine-1-carboxylate;methanol;N-methylethanimine;propane
CID 142119693
tert-butyl 4-[2-(4-chloro-2-ethenylphenyl)butyl]piperidine-1-carboxylate
CID 142119200
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
2-methylbutan-2-yl 4-(2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 135170247
2-methylbutan-2-yl 4-(2-oxoethyl)piperidine-1-carboxylate
CID 169083447
tert-butyl 4-[[2-[(E)-2-bromoethenyl]-4-chlorophenyl]-(3-methyl-1,2-dihydropyridin-2-yl)methyl]piperidine-1-carboxylate
CID 142119446
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
CID 71072832
2-methylbutan-2-yl 4-[(E)-2-(3-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 89361623
ethyl 4-[[4-chloro-2-[(3E)-5-ethoxy-5-oxopenta-1,3-dien-2-yl]phenyl]-(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 142252239
tert-butyl 4-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
CID 11668043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(C)=C/c1cc(Cl)ccc1C(C1=C(C)C=C(C)CC=N1)C1CCN(C(=O)OC(C)(C)CC)CC1.
What is the InChIKey of 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?
The InChIKey is DGKXFRWGTFGATL-XUTLUUPISA-N. The full InChI is InChI=1S/C31H43ClN2O2/c1-8-21(3)19-25-20-26(32)10-11-27(25)28(29-23(5)18-22(4)12-15-33-29)24-13-16-34(17-14-24)30(35)36-31(6,7)9-2/h10-11,15,18-20,24,28H,8-9,12-14,16-17H2,1-7H3/b21-19+.
What are the key properties of 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?
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 has a molecular weight of 511.15 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142119284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).