N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine

C20H21N5O2 — CID 50812252

IUPACN-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine
SMILESCc1cccc(-n2nnnc2C2(Nc3ccc4c(c3)OCO4)CCCC2)c1
InChIInChI=1S/C20H21N5O2/c1-14-5-4-6-16(11-14)25-19(22-23-24-25)20(9-2-3-10-20)21-15-7-8-17-18(12-15)27-13-26-17/h4-8,11-12,21H,2-3,9-10,13H2,1H3
InChIKeyBZXAADAOVOWRTM-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.58
Rot. Bonds4

About N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine

N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine (PubChem CID 50812252) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine
PubChem CID50812252
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC NameN-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine
SMILESCc1cccc(-n2nnnc2C2(Nc3ccc4c(c3)OCO4)CCCC2)c1
InChIInChI=1S/C20H21N5O2/c1-14-5-4-6-16(11-14)25-19(22-23-24-25)20(9-2-3-10-20)21-15-7-8-17-18(12-15)27-13-26-17/h4-8,11-12,21H,2-3,9-10,13H2,1H3
InChIKeyBZXAADAOVOWRTM-UHFFFAOYSA-N
XLogP3.58
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine (CID 50812252) is N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine is Cc1cccc(-n2nnnc2C2(Nc3ccc4c(c3)OCO4)CCCC2)c1.
What is the InChIKey of N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine?
The InChIKey is BZXAADAOVOWRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-14-5-4-6-16(11-14)25-19(22-23-24-25)20(9-2-3-10-20)21-15-7-8-17-18(12-15)27-13-26-17/h4-8,11-12,21H,2-3,9-10,13H2,1H3.
What are the key properties of N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine?
N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine has a molecular weight of 363.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-methylphenyl)tetrazol-5-yl]cyclopentyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 50812252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).