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

C25H31N5O4 — CID 26348779

IUPACN-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cccc(OCCO)c2)CC3)cc1
InChIInChI=1S/C25H31N5O4/c1-33-21-7-5-20(6-8-21)25(32)26-11-9-23-27-28-24-10-12-29(13-14-30(23)24)18-19-3-2-4-22(17-19)34-16-15-31/h2-8,17,31H,9-16,18H2,1H3,(H,26,32)
InChIKeyORYXZNSRHSKFCR-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.69
Rot. Bonds10

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

N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 26348779) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
PubChem CID26348779
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC NameN-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cccc(OCCO)c2)CC3)cc1
InChIInChI=1S/C25H31N5O4/c1-33-21-7-5-20(6-8-21)25(32)26-11-9-23-27-28-24-10-12-29(13-14-30(23)24)18-19-3-2-4-22(17-19)34-16-15-31/h2-8,17,31H,9-16,18H2,1H3,(H,26,32)
InChIKeyORYXZNSRHSKFCR-UHFFFAOYSA-N
XLogP1.69
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[2-[7-[(4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide
CID 56853541
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
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 26280459
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
N-[2-[7-[(2,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-3-carboxamide
CID 26275867
N-[1-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45169915
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
7-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 126466691
N-[2-[7-[[5-(methoxymethyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methylbenzamide
CID 28953787
N-[2-[7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide
CID 29255725
4-fluoro-N-[2-[7-[(4-pyrrolidin-1-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 29154126

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide (CID 26348779) is N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc3n2CCN(Cc2cccc(OCCO)c2)CC3)cc1.
What is the InChIKey of N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is ORYXZNSRHSKFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-33-21-7-5-20(6-8-21)25(32)26-11-9-23-27-28-24-10-12-29(13-14-30(23)24)18-19-3-2-4-22(17-19)34-16-15-31/h2-8,17,31H,9-16,18H2,1H3,(H,26,32).
What are the key properties of N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide?
N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 465.55 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[[3-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 26348779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).