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

C27H29N5O4 — CID 1138823

IUPACN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide
SMILESCCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C27H29N5O4/c1-4-35-24-17-22(29-27(34)19-11-7-6-10-18(19)3)25(36-5-2)16-21(24)28-26(33)14-15-32-23-13-9-8-12-20(23)30-31-32/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyWSDORDJIIFOJKH-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.82
Rot. Bonds10

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

N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide (PubChem CID 1138823) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide
PubChem CID1138823
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide
SMILESCCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C27H29N5O4/c1-4-35-24-17-22(29-27(34)19-11-7-6-10-18(19)3)25(36-5-2)16-21(24)28-26(33)14-15-32-23-13-9-8-12-20(23)30-31-32/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyWSDORDJIIFOJKH-UHFFFAOYSA-N
XLogP4.82
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]benzamide
CID 1172876
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methylbenzamide
CID 1172897
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide
CID 3170800
N-(4-benzamido-2,5-diethoxyphenyl)-2-methylbenzamide
CID 1051986
3-(benzotriazol-1-yl)-N-[(2-ethoxyphenyl)methylideneamino]propanamide
CID 742329
3-(benzotriazol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136757604
N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide
CID 23800699
3-(benzotriazol-1-yl)-N-(3-methoxyphenyl)propanamide
CID 863088
N-(5-acetyl-2-ethoxyphenyl)-2-methylbenzamide
CID 82156333
N-(3,4-diethoxyphenyl)-2-methylbenzamide
CID 26212680
N-(2-methylphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39428140
2-(benzotriazol-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 856334

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide (CID 1138823) is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide is CCOc1cc(NC(=O)c2ccccc2C)c(OCC)cc1NC(=O)CCn1nnc2ccccc21.
What is the InChIKey of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide?
The InChIKey is WSDORDJIIFOJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-4-35-24-17-22(29-27(34)19-11-7-6-10-18(19)3)25(36-5-2)16-21(24)28-26(33)14-15-32-23-13-9-8-12-20(23)30-31-32/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,33)(H,29,34).
What are the key properties of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide?
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-2-methylbenzamide has a molecular weight of 487.56 g/mol, XLogP of 4.82, 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]-2-methylbenzamide is sourced from PubChem (CID 1138823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).