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

C27H29N5O5 — CID 3170800

IUPACN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide
SMILESCCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C27H29N5O5/c1-4-36-24-17-22(29-27(34)18-10-12-19(35-3)13-11-18)25(37-5-2)16-21(24)28-26(33)14-15-32-23-9-7-6-8-20(23)30-31-32/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyLGJJIHUHSLXPGE-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.52
Rot. Bonds11

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

N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide (PubChem CID 3170800) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide
PubChem CID3170800
Molecular FormulaC27H29N5O5
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC NameN-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide
SMILESCCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21
InChIInChI=1S/C27H29N5O5/c1-4-36-24-17-22(29-27(34)18-10-12-19(35-3)13-11-18)25(37-5-2)16-21(24)28-26(33)14-15-32-23-9-7-6-8-20(23)30-31-32/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyLGJJIHUHSLXPGE-UHFFFAOYSA-N
XLogP4.52
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2-methylbenzamide
CID 1138823
3-(benzotriazol-1-yl)-N-(3-methoxyphenyl)propanamide
CID 863088
3-(benzotriazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5424041
3-(benzotriazol-1-yl)-N-[(2-ethoxyphenyl)methylideneamino]propanamide
CID 742329
N-[2,5-diethoxy-4-[(2-thiophen-2-ylacetyl)amino]phenyl]-4-methoxybenzamide
CID 1441376
1-ethyl-N-[2-(4-methoxyanilino)phenyl]benzotriazole-5-carboxamide
CID 8013290
N-[4-(3-aminopropanoylamino)-2,5-diethoxyphenyl]benzamide;hydrochloride
CID 119265923
N-(2-ethoxyphenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2222263
3-(benzotriazol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136757604
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide (CID 3170800) is N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide is CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)CCn1nnc2ccccc21.
What is the InChIKey of N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide?
The InChIKey is LGJJIHUHSLXPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5/c1-4-36-24-17-22(29-27(34)18-10-12-19(35-3)13-11-18)25(37-5-2)16-21(24)28-26(33)14-15-32-23-9-7-6-8-20(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]-4-methoxybenzamide?
N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide has a molecular weight of 503.56 g/mol, XLogP of 4.52, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(benzotriazol-1-yl)propanoylamino]-2,5-diethoxyphenyl]-4-methoxybenzamide is sourced from PubChem (CID 3170800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).