N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine

C18H24ClN5 — CID 128861147

IUPACN-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine
SMILESClc1ccc(C2CCCC(NC3CCc4nnnn4CC3)C2)cc1
InChIInChI=1S/C18H24ClN5/c19-15-6-4-13(5-7-15)14-2-1-3-17(12-14)20-16-8-9-18-21-22-23-24(18)11-10-16/h4-7,14,16-17,20H,1-3,8-12H2
InChIKeyPVDBEDXEQWSGOQ-UHFFFAOYSA-N
MW345.88 g/mol
LogP3.35
Rot. Bonds3

About N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine

N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine (PubChem CID 128861147) has the molecular formula C18H24ClN5 and a molecular weight of 345.88 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine
PubChem CID128861147
Molecular FormulaC18H24ClN5
Molecular Weight345.88 g/mol
Exact Mass345.17
IUPAC NameN-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine
SMILESClc1ccc(C2CCCC(NC3CCc4nnnn4CC3)C2)cc1
InChIInChI=1S/C18H24ClN5/c19-15-6-4-13(5-7-15)14-2-1-3-17(12-14)20-16-8-9-18-21-22-23-24(18)11-10-16/h4-7,14,16-17,20H,1-3,8-12H2
InChIKeyPVDBEDXEQWSGOQ-UHFFFAOYSA-N
XLogP3.35
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine?
The IUPAC name of N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine (CID 128861147) is N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine is Clc1ccc(C2CCCC(NC3CCc4nnnn4CC3)C2)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine?
The InChIKey is PVDBEDXEQWSGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5/c19-15-6-4-13(5-7-15)14-2-1-3-17(12-14)20-16-8-9-18-21-22-23-24(18)11-10-16/h4-7,14,16-17,20H,1-3,8-12H2.
What are the key properties of N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine?
N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine has a molecular weight of 345.88 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)cyclohexyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-7-amine is sourced from PubChem (CID 128861147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).