1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide

C31H30N8O3 — CID 69228252

IUPAC1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide
SMILESNC(=O)C(CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccncc3)ccc21
InChIInChI=1S/C31H30N8O3/c32-28(40)27(10-5-15-36-31(33)34)39-26-12-11-21(30(41)37-22-13-16-35-17-14-22)19-25(26)38-29(39)20-6-4-9-24(18-20)42-23-7-2-1-3-8-23/h1-4,6-9,11-14,16-19,27H,5,10,15H2,(H2,32,40)(H4,33,34,36)(H,35,37,41)
InChIKeyAGCFGWRQBHYPNK-UHFFFAOYSA-N
MW562.63 g/mol
LogP4.22
Rot. Bonds11

About 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide

1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide (PubChem CID 69228252) has the molecular formula C31H30N8O3 and a molecular weight of 562.63 g/mol. Its IUPAC name is 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide
PubChem CID69228252
Molecular FormulaC31H30N8O3
Molecular Weight562.63 g/mol
Exact Mass562.24
IUPAC Name1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide
SMILESNC(=O)C(CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccncc3)ccc21
InChIInChI=1S/C31H30N8O3/c32-28(40)27(10-5-15-36-31(33)34)39-26-12-11-21(30(41)37-22-13-16-35-17-14-22)19-25(26)38-29(39)20-6-4-9-24(18-20)42-23-7-2-1-3-8-23/h1-4,6-9,11-14,16-19,27H,5,10,15H2,(H2,32,40)(H4,33,34,36)(H,35,37,41)
InChIKeyAGCFGWRQBHYPNK-UHFFFAOYSA-N
XLogP4.22
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 54.22
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
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(1,3-thiazol-2-yl)benzimidazole-5-carboxamide
CID 89224505
1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(4-chlorophenoxy)phenyl]-N-(4-methoxyphenyl)benzimidazole-5-carboxamide
CID 143663234
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide
CID 59819688
1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 25025451
2-[2-[3-(4-chlorophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzimidazol-1-yl]-5-(diaminomethylideneamino)pentanamide
CID 69194269
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-methylphenyl)-N-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxamide;toluene
CID 143663503
5-(diaminomethylideneamino)-2-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(2-phenoxyphenyl)benzimidazol-1-yl]pentanamide
CID 69188541
1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 143663393
N-[4-[3-[4-(pyridine-4-carbonylamino)phenoxy]phenoxy]phenyl]pyridine-4-carboxamide
CID 1376699
3-naphthalen-2-yl-N-pyridin-4-ylbenzamide
CID 118722840
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-3-pyridin-4-yloxybenzamide
CID 75371124

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide?
The IUPAC name of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide (CID 69228252) is 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide is NC(=O)C(CCCN=C(N)N)n1c(-c2cccc(Oc3ccccc3)c2)nc2cc(C(=O)Nc3ccncc3)ccc21.
What is the InChIKey of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide?
The InChIKey is AGCFGWRQBHYPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O3/c32-28(40)27(10-5-15-36-31(33)34)39-26-12-11-21(30(41)37-22-13-16-35-17-14-22)19-25(26)38-29(39)20-6-4-9-24(18-20)42-23-7-2-1-3-8-23/h1-4,6-9,11-14,16-19,27H,5,10,15H2,(H2,32,40)(H4,33,34,36)(H,35,37,41).
What are the key properties of 1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide?
1-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 4.22, 11 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-phenoxyphenyl)-N-pyridin-4-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 69228252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).