ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate

C25H28N6O3 — CID 18412721

IUPACethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CC#C)CCC(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C25H28N6O3/c1-4-13-31(14-12-23(32)34-5-2)25(33)18-8-11-21-20(15-18)29-22(30(21)3)16-28-19-9-6-17(7-10-19)24(26)27/h1,6-11,15,28H,5,12-14,16H2,2-3H3,(H3,26,27)
InChIKeyWULRHNVCDUKTDV-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.50
Rot. Bonds10

About ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate (PubChem CID 18412721) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate
PubChem CID18412721
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Nameethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CC#C)CCC(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C25H28N6O3/c1-4-13-31(14-12-23(32)34-5-2)25(33)18-8-11-21-20(15-18)29-22(30(21)3)16-28-19-9-6-17(7-10-19)24(26)27/h1,6-11,15,28H,5,12-14,16H2,2-3H3,(H3,26,27)
InChIKeyWULRHNVCDUKTDV-UHFFFAOYSA-N
XLogP2.50
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609
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;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
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]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate;hydrochloride
CID 18412321
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
CID 90179990
ethyl 3-[[2-[[4-(N'-acetylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 58510222

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate?
The IUPAC name of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate (CID 18412721) is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CC#C)CCC(=O)OCC)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate?
The InChIKey is WULRHNVCDUKTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-4-13-31(14-12-23(32)34-5-2)25(33)18-8-11-21-20(15-18)29-22(30(21)3)16-28-19-9-6-17(7-10-19)24(26)27/h1,6-11,15,28H,5,12-14,16H2,2-3H3,(H3,26,27).
What are the key properties of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate?
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate has a molecular weight of 460.54 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate is sourced from PubChem (CID 18412721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).