N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide

C17H22Cl2N6O2 — CID 70668249

IUPACN-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide
SMILESNCCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)C1CCCCC1
InChIInChI=1S/C17H22Cl2N6O2/c18-13-8-4-9-14(19)15(13)24-17(27)25(22-21-24)16(26)23(11-5-10-20)12-6-2-1-3-7-12/h4,8-9,12H,1-3,5-7,10-11,20H2
InChIKeyKGMSOSKWRVQSNL-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.69
Rot. Bonds5

About N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide

N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide (PubChem CID 70668249) has the molecular formula C17H22Cl2N6O2 and a molecular weight of 413.31 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide
PubChem CID70668249
Molecular FormulaC17H22Cl2N6O2
Molecular Weight413.31 g/mol
Exact Mass412.12
IUPAC NameN-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide
SMILESNCCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)C1CCCCC1
InChIInChI=1S/C17H22Cl2N6O2/c18-13-8-4-9-14(19)15(13)24-17(27)25(22-21-24)16(26)23(11-5-10-20)12-6-2-1-3-7-12/h4,8-9,12H,1-3,5-7,10-11,20H2
InChIKeyKGMSOSKWRVQSNL-UHFFFAOYSA-N
XLogP2.69
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

Analyze N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide (CID 70668249) is N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide is NCCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)C1CCCCC1.
What is the InChIKey of N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide?
The InChIKey is KGMSOSKWRVQSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6O2/c18-13-8-4-9-14(19)15(13)24-17(27)25(22-21-24)16(26)23(11-5-10-20)12-6-2-1-3-7-12/h4,8-9,12H,1-3,5-7,10-11,20H2.
What are the key properties of N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide?
N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide has a molecular weight of 413.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-cyclohexyl-4-(2,6-dichlorophenyl)-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 70668249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).