2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate

C23H27ClN6O2 — CID 1078844

IUPAC2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
SMILESCc1ccc(NC2(c3nnnn3CCOC(=O)Nc3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C23H27ClN6O2/c1-17-5-9-20(10-6-17)26-23(13-3-2-4-14-23)21-27-28-29-30(21)15-16-32-22(31)25-19-11-7-18(24)8-12-19/h5-12,26H,2-4,13-16H2,1H3,(H,25,31)
InChIKeyFNUCQOJIKDQNFP-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.16
Rot. Bonds7

About 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate

2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate (PubChem CID 1078844) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
PubChem CID1078844
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
SMILESCc1ccc(NC2(c3nnnn3CCOC(=O)Nc3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C23H27ClN6O2/c1-17-5-9-20(10-6-17)26-23(13-3-2-4-14-23)21-27-28-29-30(21)15-16-32-22(31)25-19-11-7-18(24)8-12-19/h5-12,26H,2-4,13-16H2,1H3,(H,25,31)
InChIKeyFNUCQOJIKDQNFP-UHFFFAOYSA-N
XLogP5.16
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The IUPAC name of 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate (CID 1078844) is 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate is Cc1ccc(NC2(c3nnnn3CCOC(=O)Nc3ccc(Cl)cc3)CCCCC2)cc1.
What is the InChIKey of 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The InChIKey is FNUCQOJIKDQNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-17-5-9-20(10-6-17)26-23(13-3-2-4-14-23)21-27-28-29-30(21)15-16-32-22(31)25-19-11-7-18(24)8-12-19/h5-12,26H,2-4,13-16H2,1H3,(H,25,31).
What are the key properties of 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate has a molecular weight of 454.96 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(4-methylanilino)cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 1078844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).