N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide

C22H27N5O3 — CID 142609806

IUPACN-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide
SMILESCCN(CC)CCCNC(=O)c1ccc(-n2cc(-c3ccc(O)c(O)c3)nn2)cc1
InChIInChI=1S/C22H27N5O3/c1-3-26(4-2)13-5-12-23-22(30)16-6-9-18(10-7-16)27-15-19(24-25-27)17-8-11-20(28)21(29)14-17/h6-11,14-15,28-29H,3-5,12-13H2,1-2H3,(H,23,30)
InChIKeyPXXOVUXBTAUAMX-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.81
Rot. Bonds9

About N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide

N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide (PubChem CID 142609806) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide
PubChem CID142609806
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC NameN-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide
SMILESCCN(CC)CCCNC(=O)c1ccc(-n2cc(-c3ccc(O)c(O)c3)nn2)cc1
InChIInChI=1S/C22H27N5O3/c1-3-26(4-2)13-5-12-23-22(30)16-6-9-18(10-7-16)27-15-19(24-25-27)17-8-11-20(28)21(29)14-17/h6-11,14-15,28-29H,3-5,12-13H2,1-2H3,(H,23,30)
InChIKeyPXXOVUXBTAUAMX-UHFFFAOYSA-N
XLogP2.81
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 86985554
4-[4-(2-aminoquinolin-4-yl)triazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide
CID 134276602
4-carbamothioyl-N-[3-(diethylamino)propyl]benzamide
CID 24690011
4-[4-(7-chloro-6-fluoro-2-hydroxy-1,2-dihydroquinolin-3-yl)triazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide
CID 130244293
N-[5-(diethylamino)pentyl]-4-methylbenzamide
CID 110440389
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
1-(4-methylphenyl)-N-pentyltriazole-4-carboxamide
CID 20973744
N-[3-(diethylamino)propyl]-3,4-dimethoxybenzamide
CID 3340363
N-[2-(diethylamino)ethyl]-4-[6-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]pyrimidin-4-yl]benzamide
CID 11081863
N-[3-[heptyl(hexyl)amino]propyl]-4-[4-[3-[heptyl(hexyl)amino]propylcarbamoyl]phenyl]benzamide
CID 139955686

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide (CID 142609806) is N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide is CCN(CC)CCCNC(=O)c1ccc(-n2cc(-c3ccc(O)c(O)c3)nn2)cc1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide?
The InChIKey is PXXOVUXBTAUAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-3-26(4-2)13-5-12-23-22(30)16-6-9-18(10-7-16)27-15-19(24-25-27)17-8-11-20(28)21(29)14-17/h6-11,14-15,28-29H,3-5,12-13H2,1-2H3,(H,23,30).
What are the key properties of N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide?
N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide has a molecular weight of 409.49 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-[4-(3,4-dihydroxyphenyl)triazol-1-yl]benzamide is sourced from PubChem (CID 142609806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).