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

C24H31N5O4 — CID 3173033

IUPACN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide
SMILESCCOc1cc(NC(=O)CC(C)C)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C24H31N5O4/c1-5-32-21-15-19(26-24(31)13-16(3)4)22(33-6-2)14-18(21)25-23(30)11-12-29-20-10-8-7-9-17(20)27-28-29/h7-10,14-16H,5-6,11-13H2,1-4H3,(H,25,30)(H,26,31)
InChIKeyHGGDDZYJPSWFDJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.24
Rot. Bonds11

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

N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide (PubChem CID 3173033) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide
PubChem CID3173033
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide
SMILESCCOc1cc(NC(=O)CC(C)C)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C24H31N5O4/c1-5-32-21-15-19(26-24(31)13-16(3)4)22(33-6-2)14-18(21)25-23(30)11-12-29-20-10-8-7-9-17(20)27-28-29/h7-10,14-16H,5-6,11-13H2,1-4H3,(H,25,30)(H,26,31)
InChIKeyHGGDDZYJPSWFDJ-UHFFFAOYSA-N
XLogP4.24
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.24
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]-3-methylbutanamide?
The IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide (CID 3173033) is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide is CCOc1cc(NC(=O)CC(C)C)c(OCC)cc1NC(=O)CCn1nnc2ccccc21.
What is the InChIKey of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide?
The InChIKey is HGGDDZYJPSWFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-5-32-21-15-19(26-24(31)13-16(3)4)22(33-6-2)14-18(21)25-23(30)11-12-29-20-10-8-7-9-17(20)27-28-29/h7-10,14-16H,5-6,11-13H2,1-4H3,(H,25,30)(H,26,31).
What are the key properties of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide?
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-3-methylbutanamide has a molecular weight of 453.54 g/mol, XLogP of 4.24, 11 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]-3-methylbutanamide is sourced from PubChem (CID 3173033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).