N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide

C26H34N6O2 — CID 26350272

IUPACN-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
SMILESCCN(CC)c1ccc(CN2CCc3nnc(CNC(=O)c4ccccc4OC)n3CC2)cc1
InChIInChI=1S/C26H34N6O2/c1-4-31(5-2)21-12-10-20(11-13-21)19-30-15-14-24-28-29-25(32(24)17-16-30)18-27-26(33)22-8-6-7-9-23(22)34-3/h6-13H,4-5,14-19H2,1-3H3,(H,27,33)
InChIKeyAWCIWEKCIDEUNX-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.12
Rot. Bonds9

About N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide

N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide (PubChem CID 26350272) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
PubChem CID26350272
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC NameN-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
SMILESCCN(CC)c1ccc(CN2CCc3nnc(CNC(=O)c4ccccc4OC)n3CC2)cc1
InChIInChI=1S/C26H34N6O2/c1-4-31(5-2)21-12-10-20(11-13-21)19-30-15-14-24-28-29-25(32(24)17-16-30)18-27-26(33)22-8-6-7-9-23(22)34-3/h6-13H,4-5,14-19H2,1-3H3,(H,27,33)
InChIKeyAWCIWEKCIDEUNX-UHFFFAOYSA-N
XLogP3.12
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-N-[[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-3-carboxamide
CID 42432031
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)benzamide
CID 118759606
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
N-[[7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 26326965
N-[[7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-4-carboxamide
CID 29211334
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
N-[[7-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 133115221
N-[[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 31015466
2-methoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17437691
N-[[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2,5-dimethylfuran-3-carboxamide
CID 42362208
N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 28736129
3-fluoro-N-[[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 29087242

Frequently Asked Questions

What is the IUPAC name of N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide (CID 26350272) is N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide is CCN(CC)c1ccc(CN2CCc3nnc(CNC(=O)c4ccccc4OC)n3CC2)cc1.
What is the InChIKey of N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide?
The InChIKey is AWCIWEKCIDEUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-4-31(5-2)21-12-10-20(11-13-21)19-30-15-14-24-28-29-25(32(24)17-16-30)18-27-26(33)22-8-6-7-9-23(22)34-3/h6-13H,4-5,14-19H2,1-3H3,(H,27,33).
What are the key properties of N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide?
N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 462.60 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 26350272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).