N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide

C26H29N7O — CID 90179990

IUPACN-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C26H29N7O/c1-3-4-15-33(23-7-5-6-14-29-23)26(34)19-10-13-22-21(16-19)31-24(32(22)2)17-30-20-11-8-18(9-12-20)25(27)28/h5-14,16,30H,3-4,15,17H2,1-2H3,(H3,27,28)
InChIKeyNMXYOSOQVMDZFX-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.31
Rot. Bonds9

About N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide

N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide (PubChem CID 90179990) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
PubChem CID90179990
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC NameN-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCCC)c4ccccn4)ccc3n2C)cc1
InChIInChI=1S/C26H29N7O/c1-3-4-15-33(23-7-5-6-14-29-23)26(34)19-10-13-22-21(16-19)31-24(32(22)2)17-30-20-11-8-18(9-12-20)25(27)28/h5-14,16,30H,3-4,15,17H2,1-2H3,(H3,27,28)
InChIKeyNMXYOSOQVMDZFX-UHFFFAOYSA-N
XLogP4.31
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]acetate;hydrochloride
CID 18412300
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609
3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 71315160
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;(Z)-octadec-9-enoic acid
CID 57389583
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;naphthalene-1,5-disulfonic acid
CID 57389668
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]pentanoate
CID 137497501
ethyl 3-[[2-[(4-methanimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 139572925
[(Z)-[amino-[4-[[5-[(3-ethoxy-3-oxopropyl)-pyridin-2-ylcarbamoyl]-1-methylbenzimidazol-2-yl]methylamino]phenyl]methylidene]amino]methyl pentanoate
CID 53361236
3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid
CID 158683599
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide (CID 90179990) is N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCCC)c4ccccn4)ccc3n2C)cc1.
What is the InChIKey of N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide?
The InChIKey is NMXYOSOQVMDZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O/c1-3-4-15-33(23-7-5-6-14-29-23)26(34)19-10-13-22-21(16-19)31-24(32(22)2)17-30-20-11-8-18(9-12-20)25(27)28/h5-14,16,30H,3-4,15,17H2,1-2H3,(H3,27,28).
What are the key properties of N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide?
N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide has a molecular weight of 455.57 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 90179990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).