N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide

C23H27N5O4 — CID 1172842

IUPACN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide
SMILESCCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C23H27N5O4/c1-3-31-20-14-18(25-23(30)15-9-10-15)21(32-4-2)13-17(20)24-22(29)11-12-28-19-8-6-5-7-16(19)26-27-28/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyIISZIZUBJJPGBQ-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.61
Rot. Bonds10

About N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide

N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide (PubChem CID 1172842) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide
PubChem CID1172842
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide
SMILESCCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C23H27N5O4/c1-3-31-20-14-18(25-23(30)15-9-10-15)21(32-4-2)13-17(20)24-22(29)11-12-28-19-8-6-5-7-16(19)26-27-28/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyIISZIZUBJJPGBQ-UHFFFAOYSA-N
XLogP3.61
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide (CID 1172842) is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide is CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21.
What is the InChIKey of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide?
The InChIKey is IISZIZUBJJPGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-3-31-20-14-18(25-23(30)15-9-10-15)21(32-4-2)13-17(20)24-22(29)11-12-28-19-8-6-5-7-16(19)26-27-28/h5-8,13-15H,3-4,9-12H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide?
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide has a molecular weight of 437.50 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 1172842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).