1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide

C21H25N5O2 — CID 26972948

IUPAC1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)ccc21
InChIInChI=1S/C21H25N5O2/c1-3-26-20-9-6-17(14-19(20)22-23-26)21(27)24(2)15-16-4-7-18(8-5-16)25-10-12-28-13-11-25/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyJPRPSSVVXZJQIR-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.56
Rot. Bonds5

About 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide

1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide (PubChem CID 26972948) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide
PubChem CID26972948
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)ccc21
InChIInChI=1S/C21H25N5O2/c1-3-26-20-9-6-17(14-19(20)22-23-26)21(27)24(2)15-16-4-7-18(8-5-16)25-10-12-28-13-11-25/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyJPRPSSVVXZJQIR-UHFFFAOYSA-N
XLogP2.56
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide (CID 26972948) is 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)N(C)Cc3ccc(N4CCOCC4)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide?
The InChIKey is JPRPSSVVXZJQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-26-20-9-6-17(14-19(20)22-23-26)21(27)24(2)15-16-4-7-18(8-5-16)25-10-12-28-13-11-25/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide?
1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 26972948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).