[2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone

C22H25N5O2 — CID 162629135

IUPAC[2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
SMILESCc1ccc(OCCN)c(C(=O)N2CCc3nc(-c4ccccc4)nn3CC2)c1
InChIInChI=1S/C22H25N5O2/c1-16-7-8-19(29-14-10-23)18(15-16)22(28)26-11-9-20-24-21(25-27(20)13-12-26)17-5-3-2-4-6-17/h2-8,15H,9-14,23H2,1H3
InChIKeyKPVPMWYTZAKFAG-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.29
Rot. Bonds5

About [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone

[2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone (PubChem CID 162629135) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone.

Molecular Properties

Compound Name[2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
PubChem CID162629135
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name[2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
SMILESCc1ccc(OCCN)c(C(=O)N2CCc3nc(-c4ccccc4)nn3CC2)c1
InChIInChI=1S/C22H25N5O2/c1-16-7-8-19(29-14-10-23)18(15-16)22(28)26-11-9-20-24-21(25-27(20)13-12-26)17-5-3-2-4-6-17/h2-8,15H,9-14,23H2,1H3
InChIKeyKPVPMWYTZAKFAG-UHFFFAOYSA-N
XLogP2.29
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone with MolForge

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Related Compounds

(2-amino-6-propan-2-ylpyrimidin-4-yl)-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone
CID 163318190
[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
CID 118777352
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31363177
(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 162626442
[2-(2-aminoethoxy)-5-fluorophenyl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 166174937
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
[2-(2-aminoethoxy)-5-chlorophenyl]-[(3R)-3-(3-methylphenyl)piperidin-1-yl]methanone
CID 126444298
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)propan-1-one
CID 163307972
(2-fluoro-4-methylphenyl)-[2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]methanone
CID 162635150
(2-fluorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 33466313
4-(2-methoxy-5-methylbenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110813373
[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171708461

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The IUPAC name of [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone (CID 162629135) is [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone.
What is the SMILES notation for [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The canonical SMILES for [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone is Cc1ccc(OCCN)c(C(=O)N2CCc3nc(-c4ccccc4)nn3CC2)c1.
What is the InChIKey of [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
The InChIKey is KPVPMWYTZAKFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-7-8-19(29-14-10-23)18(15-16)22(28)26-11-9-20-24-21(25-27(20)13-12-26)17-5-3-2-4-6-17/h2-8,15H,9-14,23H2,1H3.
What are the key properties of [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone?
[2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone has a molecular weight of 391.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethoxy)-5-methylphenyl]-(2-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)methanone is sourced from PubChem (CID 162629135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).