N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine

C15H21N7O — CID 18527337

IUPACN-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine
SMILESC=CCOc1cc(N(CC)CC)ccc1/C=N/Nc1nn[nH]n1
InChIInChI=1S/C15H21N7O/c1-4-9-23-14-10-13(22(5-2)6-3)8-7-12(14)11-16-17-15-18-20-21-19-15/h4,7-8,10-11H,1,5-6,9H2,2-3H3,(H2,17,18,19,20,21)/b16-11+
InChIKeyHNPGAQVXJQQBCK-LFIBNONCSA-N
MW315.38 g/mol
LogP2.06
Rot. Bonds9

About N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine

N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine (PubChem CID 18527337) has the molecular formula C15H21N7O and a molecular weight of 315.38 g/mol. Its IUPAC name is N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine
PubChem CID18527337
Molecular FormulaC15H21N7O
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC NameN-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine
SMILESC=CCOc1cc(N(CC)CC)ccc1/C=N/Nc1nn[nH]n1
InChIInChI=1S/C15H21N7O/c1-4-9-23-14-10-13(22(5-2)6-3)8-7-12(14)11-16-17-15-18-20-21-19-15/h4,7-8,10-11H,1,5-6,9H2,2-3H3,(H2,17,18,19,20,21)/b16-11+
InChIKeyHNPGAQVXJQQBCK-LFIBNONCSA-N
XLogP2.06
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine?
The IUPAC name of N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine (CID 18527337) is N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine?
The canonical SMILES for N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine is C=CCOc1cc(N(CC)CC)ccc1/C=N/Nc1nn[nH]n1.
What is the InChIKey of N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine?
The InChIKey is HNPGAQVXJQQBCK-LFIBNONCSA-N. The full InChI is InChI=1S/C15H21N7O/c1-4-9-23-14-10-13(22(5-2)6-3)8-7-12(14)11-16-17-15-18-20-21-19-15/h4,7-8,10-11H,1,5-6,9H2,2-3H3,(H2,17,18,19,20,21)/b16-11+.
What are the key properties of N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine?
N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine has a molecular weight of 315.38 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine is sourced from PubChem (CID 18527337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).