1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride

C29H33Cl3N2O2 — CID 66788973

IUPAC1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)Oc2cccc3c2NCCC3)cc1.Cl
InChIInChI=1S/C29H32Cl2N2O2.ClH/c1-29(2,3)23-12-9-21(10-13-23)19-33(17-15-20-11-14-24(30)25(31)18-20)28(34)35-26-8-4-6-22-7-5-16-32-27(22)26;/h4,6,8-14,18,32H,5,7,15-17,19H2,1-3H3;1H
InChIKeyPYZABRLBPONQMB-UHFFFAOYSA-N
MW547.95 g/mol
LogP8.31
Rot. Bonds6

About 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride

1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride (PubChem CID 66788973) has the molecular formula C29H33Cl3N2O2 and a molecular weight of 547.95 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride.

Molecular Properties

Compound Name1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride
PubChem CID66788973
Molecular FormulaC29H33Cl3N2O2
Molecular Weight547.95 g/mol
Exact Mass546.16
IUPAC Name1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride
SMILESCC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)Oc2cccc3c2NCCC3)cc1.Cl
InChIInChI=1S/C29H32Cl2N2O2.ClH/c1-29(2,3)23-12-9-21(10-13-23)19-33(17-15-20-11-14-24(30)25(31)18-20)28(34)35-26-8-4-6-22-7-5-16-32-27(22)26;/h4,6,8-14,18,32H,5,7,15-17,19H2,1-3H3;1H
InChIKeyPYZABRLBPONQMB-UHFFFAOYSA-N
XLogP8.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.95
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride?
The IUPAC name of 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride (CID 66788973) is 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride.
What is the SMILES notation for 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride?
The canonical SMILES for 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride is CC(C)(C)c1ccc(CN(CCc2ccc(Cl)c(Cl)c2)C(=O)Oc2cccc3c2NCCC3)cc1.Cl.
What is the InChIKey of 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride?
The InChIKey is PYZABRLBPONQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N2O2.ClH/c1-29(2,3)23-12-9-21(10-13-23)19-33(17-15-20-11-14-24(30)25(31)18-20)28(34)35-26-8-4-6-22-7-5-16-32-27(22)26;/h4,6,8-14,18,32H,5,7,15-17,19H2,1-3H3;1H.
What are the key properties of 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride?
1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride has a molecular weight of 547.95 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroquinolin-8-yl N-[(4-tert-butylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)ethyl]carbamate;hydrochloride is sourced from PubChem (CID 66788973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).