N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide

C36H53N7O3 — CID 167275407

IUPACN-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide
SMILESCNCc1ccc(CNC(=O)COC2CCCCCc3c2nnn3CCCNC(=O)c2ccc(CCCC(C)(C)NC)cc2)cc1
InChIInChI=1S/C36H53N7O3/c1-36(2,38-4)21-8-10-27-17-19-30(20-18-27)35(45)39-22-9-23-43-31-11-6-5-7-12-32(34(31)41-42-43)46-26-33(44)40-25-29-15-13-28(14-16-29)24-37-3/h13-20,32,37-38H,5-12,21-26H2,1-4H3,(H,39,45)(H,40,44)
InChIKeyKENCGOXMMTYADD-UHFFFAOYSA-N
MW631.87 g/mol
LogP4.63
Rot. Bonds17

About N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide

N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide (PubChem CID 167275407) has the molecular formula C36H53N7O3 and a molecular weight of 631.87 g/mol. Its IUPAC name is N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide
PubChem CID167275407
Molecular FormulaC36H53N7O3
Molecular Weight631.87 g/mol
Exact Mass631.42
IUPAC NameN-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide
SMILESCNCc1ccc(CNC(=O)COC2CCCCCc3c2nnn3CCCNC(=O)c2ccc(CCCC(C)(C)NC)cc2)cc1
InChIInChI=1S/C36H53N7O3/c1-36(2,38-4)21-8-10-27-17-19-30(20-18-27)35(45)39-22-9-23-43-31-11-6-5-7-12-32(34(31)41-42-43)46-26-33(44)40-25-29-15-13-28(14-16-29)24-37-3/h13-20,32,37-38H,5-12,21-26H2,1-4H3,(H,39,45)(H,40,44)
InChIKeyKENCGOXMMTYADD-UHFFFAOYSA-N
XLogP4.63
TPSA122.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.87
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide with MolForge

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Related Compounds

4-[3-methyl-3-(methylamino)butoxy]-N-[3-[4-[2-[[4-[2-methyl-2-(methylamino)propyl]phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl]propyl]benzamide
CID 167274788
4-(3,3-dimethylpentoxy)-N-[3-[4-[2-[[3-methyl-3-(methylamino)butyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]benzamide;2-[[3-[5-[4-[3-methyl-3-(methylamino)butoxy]phenyl]-5-oxopentyl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]-N-[3-methyl-3-(methylamino)butyl]acetamide
CID 167611098
3-methyl-1-[(1-methyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]triazol-4-yl)oxy]butan-2-one
CID 142474589
1-[(1-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazol-4-yl)oxy]-3-methylbutan-2-one
CID 134575349
4-(methylaminomethyl)-N-(2-piperazin-1-ylethyl)benzamide
CID 90338095
N-[3-(4,5,6,7,8,9-hexahydrocycloocta[d]triazol-3-yl)propyl]acetamide
CID 155186756
4-[(carbamoylamino)methyl]-N-cyclooctylbenzamide
CID 29206004
N-(2-hydroxyethyl)-4-(methylaminomethyl)benzamide
CID 70891086
4-butyl-N-cyclopentylbenzamide
CID 60674795
4-(benzotriazol-1-ylmethyl)-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 17469934
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide?
The IUPAC name of N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide (CID 167275407) is N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide.
What is the SMILES notation for N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide?
The canonical SMILES for N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide is CNCc1ccc(CNC(=O)COC2CCCCCc3c2nnn3CCCNC(=O)c2ccc(CCCC(C)(C)NC)cc2)cc1.
What is the InChIKey of N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide?
The InChIKey is KENCGOXMMTYADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O3/c1-36(2,38-4)21-8-10-27-17-19-30(20-18-27)35(45)39-22-9-23-43-31-11-6-5-7-12-32(34(31)41-42-43)46-26-33(44)40-25-29-15-13-28(14-16-29)24-37-3/h13-20,32,37-38H,5-12,21-26H2,1-4H3,(H,39,45)(H,40,44).
What are the key properties of N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide?
N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide has a molecular weight of 631.87 g/mol, XLogP of 4.63, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[[4-(methylaminomethyl)phenyl]methylamino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]propyl]-4-[4-methyl-4-(methylamino)pentyl]benzamide is sourced from PubChem (CID 167275407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).