methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

C24H29N5O3 — CID 19921386

IUPACmethyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCCCC/N=C(\N)c1ccccc1-c1nc2cc(C(=O)NCCC(=O)OC)ccc2n1C
InChIInChI=1S/C24H29N5O3/c1-4-5-13-26-22(25)17-8-6-7-9-18(17)23-28-19-15-16(10-11-20(19)29(23)2)24(31)27-14-12-21(30)32-3/h6-11,15H,4-5,12-14H2,1-3H3,(H2,25,26)(H,27,31)
InChIKeyYKUDYEVUXXFFAJ-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.04
Rot. Bonds9

About methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate

methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (PubChem CID 19921386) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
PubChem CID19921386
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Namemethyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate
SMILESCCCC/N=C(\N)c1ccccc1-c1nc2cc(C(=O)NCCC(=O)OC)ccc2n1C
InChIInChI=1S/C24H29N5O3/c1-4-5-13-26-22(25)17-8-6-7-9-18(17)23-28-19-15-16(10-11-20(19)29(23)2)24(31)27-14-12-21(30)32-3/h6-11,15H,4-5,12-14H2,1-3H3,(H2,25,26)(H,27,31)
InChIKeyYKUDYEVUXXFFAJ-UHFFFAOYSA-N
XLogP3.04
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate (CID 19921386) is methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is CCCC/N=C(\N)c1ccccc1-c1nc2cc(C(=O)NCCC(=O)OC)ccc2n1C.
What is the InChIKey of methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is YKUDYEVUXXFFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-4-5-13-26-22(25)17-8-6-7-9-18(17)23-28-19-15-16(10-11-20(19)29(23)2)24(31)27-14-12-21(30)32-3/h6-11,15H,4-5,12-14H2,1-3H3,(H2,25,26)(H,27,31).
What are the key properties of methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate?
methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 435.53 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(N'-butylcarbamimidoyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 19921386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).