tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C23H24Cl2N2O2 — CID 57467208

IUPACtert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(C#N)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O2/c1-23(2,3)29-22(28)27-21-9-7-16-6-4-15(13-26)11-17(16)18(21)10-14-5-8-19(24)20(25)12-14/h4-6,8,11-12,18,21H,7,9-10H2,1-3H3,(H,27,28)
InChIKeyCBKFPRKETYGDAI-UHFFFAOYSA-N
MW431.36 g/mol
LogP6.03
Rot. Bonds3

About tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57467208) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57467208
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Nametert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(C#N)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O2/c1-23(2,3)29-22(28)27-21-9-7-16-6-4-15(13-26)11-17(16)18(21)10-14-5-8-19(24)20(25)12-14/h4-6,8,11-12,18,21H,7,9-10H2,1-3H3,(H,27,28)
InChIKeyCBKFPRKETYGDAI-UHFFFAOYSA-N
XLogP6.03
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate with MolForge

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Related Compounds

(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 44408718
Ethyl [7-cyano-1-(3,4-dichlorobenzyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57471182
tert-Butyl[1-(3,4-dichlorobenzyl)-7-{[(propylsulfonyl)amino]methyl}-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57471202
tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate
CID 164619305
tert-Butyl [7-(aminomethyl)-1-(3,4-dichlorobenzyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547750
tert-butyl N-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]carbamate
CID 172464088
7-Amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68511945
methyl N-[4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 85354377
4-(3,4-Dichlorophenyl)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[2-(sulfinatoamino)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 17945408
5-(3,4-Dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;hydrochloride
CID 17945444
5-(3,4-Dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 17945445
N-[[5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]acetamide
CID 17945546

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57467208) is tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2ccc(C#N)cc2C1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is CBKFPRKETYGDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-23(2,3)29-22(28)27-21-9-7-16-6-4-15(13-26)11-17(16)18(21)10-14-5-8-19(24)20(25)12-14/h4-6,8,11-12,18,21H,7,9-10H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 431.36 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-cyano-1-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57467208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).