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

C25H31N5O2 — CID 45251195

IUPAC2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide
SMILESCCC(C)C(=O)NCc1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIInChI=1S/C25H31N5O2/c1-3-19(2)25(31)26-17-24-28-27-23-12-13-29(14-15-30(23)24)18-20-8-7-11-22(16-20)32-21-9-5-4-6-10-21/h4-11,16,19H,3,12-15,17-18H2,1-2H3,(H,26,31)
InChIKeyIYBXHSHJBCAGFL-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.79
Rot. Bonds8

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

2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide (PubChem CID 45251195) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide
PubChem CID45251195
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide
SMILESCCC(C)C(=O)NCc1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIInChI=1S/C25H31N5O2/c1-3-19(2)25(31)26-17-24-28-27-23-12-13-29(14-15-30(23)24)18-20-8-7-11-22(16-20)32-21-9-5-4-6-10-21/h4-11,16,19H,3,12-15,17-18H2,1-2H3,(H,26,31)
InChIKeyIYBXHSHJBCAGFL-UHFFFAOYSA-N
XLogP3.79
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide with MolForge

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Related Compounds

(2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide
CID 42438445
N-[2-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42347720
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-[2-[7-[(3-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42429866
2-phenoxy-N-[[7-(quinolin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
CID 126464973
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
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
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
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
1-(2-methylpropyl)-4-[(3-phenoxyphenyl)methyl]piperazine
CID 175322181
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-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 42321021

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide?
The IUPAC name of 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide (CID 45251195) is 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide.
What is the SMILES notation for 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide?
The canonical SMILES for 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide is CCC(C)C(=O)NCc1nnc2n1CCN(Cc1cccc(Oc3ccccc3)c1)CC2.
What is the InChIKey of 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide?
The InChIKey is IYBXHSHJBCAGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-3-19(2)25(31)26-17-24-28-27-23-12-13-29(14-15-30(23)24)18-20-8-7-11-22(16-20)32-21-9-5-4-6-10-21/h4-11,16,19H,3,12-15,17-18H2,1-2H3,(H,26,31).
What are the key properties of 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide?
2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide has a molecular weight of 433.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide is sourced from PubChem (CID 45251195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).