1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide

C20H25N5O — CID 26894071

IUPAC1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide
SMILESCCN(c1ccc(NC(=O)c2ccc3c(c2)nnn3CC)cc1)C(C)C
InChIInChI=1S/C20H25N5O/c1-5-24(14(3)4)17-10-8-16(9-11-17)21-20(26)15-7-12-19-18(13-15)22-23-25(19)6-2/h7-14H,5-6H2,1-4H3,(H,21,26)
InChIKeySEHWZXNFWFREJF-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.94
Rot. Bonds6

About 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide

1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide (PubChem CID 26894071) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide
PubChem CID26894071
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide
SMILESCCN(c1ccc(NC(=O)c2ccc3c(c2)nnn3CC)cc1)C(C)C
InChIInChI=1S/C20H25N5O/c1-5-24(14(3)4)17-10-8-16(9-11-17)21-20(26)15-7-12-19-18(13-15)22-23-25(19)6-2/h7-14H,5-6H2,1-4H3,(H,21,26)
InChIKeySEHWZXNFWFREJF-UHFFFAOYSA-N
XLogP3.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide (CID 26894071) is 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide is CCN(c1ccc(NC(=O)c2ccc3c(c2)nnn3CC)cc1)C(C)C.
What is the InChIKey of 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide?
The InChIKey is SEHWZXNFWFREJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-5-24(14(3)4)17-10-8-16(9-11-17)21-20(26)15-7-12-19-18(13-15)22-23-25(19)6-2/h7-14H,5-6H2,1-4H3,(H,21,26).
What are the key properties of 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide?
1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-[ethyl(propan-2-yl)amino]phenyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 26894071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).