1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene

C35H46N8O3 — CID 143663503

IUPAC1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene
SMILESCc1cccc(-c2nc3cc(C(=O)NCCCN4CCOCC4)ccc3n2C(CCCN=C(N)N)C(N)=O)c1.Cc1ccccc1
InChIInChI=1S/C28H38N8O3.C7H8/c1-19-5-2-6-20(17-19)26-34-22-18-21(27(38)32-11-4-12-35-13-15-39-16-14-35)8-9-23(22)36(26)24(25(29)37)7-3-10-33-28(30)31;1-7-5-3-2-4-6-7/h2,5-6,8-9,17-18,24H,3-4,7,10-16H2,1H3,(H2,29,37)(H,32,38)(H4,30,31,33);2-6H,1H3
InChIKeyPTUHNEUIHDQJAJ-UHFFFAOYSA-N
MW626.81 g/mol
LogP3.54
Rot. Bonds12

About 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene

1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene (PubChem CID 143663503) has the molecular formula C35H46N8O3 and a molecular weight of 626.81 g/mol. Its IUPAC name is 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene.

Molecular Properties

Compound Name1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene
PubChem CID143663503
Molecular FormulaC35H46N8O3
Molecular Weight626.81 g/mol
Exact Mass626.37
IUPAC Name1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene
SMILESCc1cccc(-c2nc3cc(C(=O)NCCCN4CCOCC4)ccc3n2C(CCCN=C(N)N)C(N)=O)c1.Cc1ccccc1
InChIInChI=1S/C28H38N8O3.C7H8/c1-19-5-2-6-20(17-19)26-34-22-18-21(27(38)32-11-4-12-35-13-15-39-16-14-35)8-9-23(22)36(26)24(25(29)37)7-3-10-33-28(30)31;1-7-5-3-2-4-6-7/h2,5-6,8-9,17-18,24H,3-4,7,10-16H2,1H3,(H2,29,37)(H,32,38)(H4,30,31,33);2-6H,1H3
InChIKeyPTUHNEUIHDQJAJ-UHFFFAOYSA-N
XLogP3.54
TPSA166.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.81
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(3-phenoxyphenyl)benzimidazole-5-carboxamide
CID 89224501
2-methyl-N-(3-morpholin-4-ylpropyl)-1-phenylbenzimidazole-5-carboxamide
CID 51155897
6-methyl-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 142825714
2-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 4110000
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921420
5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69188541
6-methyl-N-(3-morpholin-4-ylpropyl)-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 3500045
6-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 121495695
2-(3-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571699
3-methyl-N-[3-[(2S)-2-phenylmorpholin-4-yl]propyl]benzamide
CID 51866491
3-methyl-N-[3-(2-phenylmorpholin-4-yl)propyl]benzamide
CID 16892568
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene?
The IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene (CID 143663503) is 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene.
What is the SMILES notation for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene?
The canonical SMILES for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene is Cc1cccc(-c2nc3cc(C(=O)NCCCN4CCOCC4)ccc3n2C(CCCN=C(N)N)C(N)=O)c1.Cc1ccccc1.
What is the InChIKey of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene?
The InChIKey is PTUHNEUIHDQJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O3.C7H8/c1-19-5-2-6-20(17-19)26-34-22-18-21(27(38)32-11-4-12-35-13-15-39-16-14-35)8-9-23(22)36(26)24(25(29)37)7-3-10-33-28(30)31;1-7-5-3-2-4-6-7/h2,5-6,8-9,17-18,24H,3-4,7,10-16H2,1H3,(H2,29,37)(H,32,38)(H4,30,31,33);2-6H,1H3.
What are the key properties of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene?
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene has a molecular weight of 626.81 g/mol, XLogP of 3.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene is sourced from PubChem (CID 143663503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).