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

C19H25ClN6O3 — CID 3240278

IUPAC2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
SMILESCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C19H25ClN6O3/c1-14(27)25(2)19(10-4-3-5-11-19)17-22-23-24-26(17)12-13-29-18(28)21-16-8-6-15(20)7-9-16/h6-9H,3-5,10-13H2,1-2H3,(H,21,28)
InChIKeySAPYCNPRUDXFCN-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.21
Rot. Bonds6

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

2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate (PubChem CID 3240278) has the molecular formula C19H25ClN6O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
PubChem CID3240278
Molecular FormulaC19H25ClN6O3
Molecular Weight420.90 g/mol
Exact Mass420.17
IUPAC Name2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate
SMILESCC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C19H25ClN6O3/c1-14(27)25(2)19(10-4-3-5-11-19)17-22-23-24-26(17)12-13-29-18(28)21-16-8-6-15(20)7-9-16/h6-9H,3-5,10-13H2,1-2H3,(H,21,28)
InChIKeySAPYCNPRUDXFCN-UHFFFAOYSA-N
XLogP3.21
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The IUPAC name of 2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate (CID 3240278) is 2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate is CC(=O)N(C)C1(c2nnnn2CCOC(=O)Nc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
The InChIKey is SAPYCNPRUDXFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O3/c1-14(27)25(2)19(10-4-3-5-11-19)17-22-23-24-26(17)12-13-29-18(28)21-16-8-6-15(20)7-9-16/h6-9H,3-5,10-13H2,1-2H3,(H,21,28).
What are the key properties of 2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate?
2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate has a molecular weight of 420.90 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[acetyl(methyl)amino]cyclohexyl]tetrazol-1-yl]ethyl N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 3240278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).