N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide

C19H22N8 — CID 146440365

IUPACN'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide
SMILESCC(C)N(N)/N=C(\N)c1ccc(C(C#N)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C19H22N8/c1-12(2)27(22)26-19(21)14-5-3-13(4-6-14)18(10-20)25-15-7-8-16-17(9-15)24-11-23-16/h3-9,11-12,18,25H,22H2,1-2H3,(H2,21,26)(H,23,24)
InChIKeyJJEFIQDUMKZMPG-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.44
Rot. Bonds6

About N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide

N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide (PubChem CID 146440365) has the molecular formula C19H22N8 and a molecular weight of 362.44 g/mol. Its IUPAC name is N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide
PubChem CID146440365
Molecular FormulaC19H22N8
Molecular Weight362.44 g/mol
Exact Mass362.20
IUPAC NameN'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide
SMILESCC(C)N(N)/N=C(\N)c1ccc(C(C#N)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C19H22N8/c1-12(2)27(22)26-19(21)14-5-3-13(4-6-14)18(10-20)25-15-7-8-16-17(9-15)24-11-23-16/h3-9,11-12,18,25H,22H2,1-2H3,(H2,21,26)(H,23,24)
InChIKeyJJEFIQDUMKZMPG-UHFFFAOYSA-N
XLogP2.44
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3H-benzimidazol-5-ylamino)-2-(4-propoxyphenyl)acetonitrile
CID 71085650
2-[3H-benzimidazol-5-yl(dimethylamino)methyl]-3-methylbutanenitrile
CID 116913817
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetonitrile
CID 116909829
N'-amino-3H-benzimidazole-5-carboximidamide
CID 58433226
2-(3H-benzimidazol-5-yl)butanenitrile
CID 116964577
2-[(3H-benzimidazol-5-ylamino)methylidene]propanedinitrile
CID 14245677
N-(2-methylpropyl)-3H-benzimidazol-5-amine
CID 67445159
2-(3H-benzimidazol-5-ylamino)-2-[2,3-difluoro-4-[5-(methoxymethyl)thiophen-3-yl]phenyl]acetonitrile
CID 146422654
2-(3H-benzimidazol-5-ylamino)-2-[4-(5-chlorothiophen-3-yl)-2,3-difluorophenyl]acetonitrile
CID 146422633
N-(3H-benzimidazol-5-yl)-2-cyano-2-methylpropanamide
CID 115174966
N-[amino(3H-benzimidazol-5-yl)methyl]hydroxylamine
CID 163537798

Frequently Asked Questions

What is the IUPAC name of N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide?
The IUPAC name of N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide (CID 146440365) is N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide.
What is the SMILES notation for N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide?
The canonical SMILES for N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide is CC(C)N(N)/N=C(\N)c1ccc(C(C#N)Nc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide?
The InChIKey is JJEFIQDUMKZMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8/c1-12(2)27(22)26-19(21)14-5-3-13(4-6-14)18(10-20)25-15-7-8-16-17(9-15)24-11-23-16/h3-9,11-12,18,25H,22H2,1-2H3,(H2,21,26)(H,23,24).
What are the key properties of N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide?
N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide has a molecular weight of 362.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(propan-2-yl)amino]-4-[(3H-benzimidazol-5-ylamino)-cyanomethyl]benzenecarboximidamide is sourced from PubChem (CID 146440365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).