methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate

C20H31N3O2 — CID 67103508

IUPACmethyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate
SMILESCCCN(CCC)CCCCc1nc2ccc(C(=O)OC)cc2n1C
InChIInChI=1S/C20H31N3O2/c1-5-12-23(13-6-2)14-8-7-9-19-21-17-11-10-16(20(24)25-4)15-18(17)22(19)3/h10-11,15H,5-9,12-14H2,1-4H3
InChIKeyARAUCUPRDZYAQP-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.80
Rot. Bonds10

About methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate

methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate (PubChem CID 67103508) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate
PubChem CID67103508
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Namemethyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate
SMILESCCCN(CCC)CCCCc1nc2ccc(C(=O)OC)cc2n1C
InChIInChI=1S/C20H31N3O2/c1-5-12-23(13-6-2)14-8-7-9-19-21-17-11-10-16(20(24)25-4)15-18(17)22(19)3/h10-11,15H,5-9,12-14H2,1-4H3
InChIKeyARAUCUPRDZYAQP-UHFFFAOYSA-N
XLogP3.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(dipropylamino)butyl]-3-methylbenzimidazol-5-yl]methanol
CID 23155447
ethyl 3-methyl-2-propylbenzimidazole-5-carboxylate
CID 18681035
methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 67164447
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate
CID 67103540
methyl 3-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]benzoate
CID 56933238
methyl 4-[(2-butyl-6-fluorobenzimidazol-1-yl)methyl]benzoate
CID 15129916
methyl 3-methyl-2-quinolin-4-ylbenzimidazole-5-carboxylate
CID 139001927
methyl 3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]benzimidazole-5-carboxylate
CID 143091300
2-[(dimethylamino)methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 83967736
ethyl 4-[6-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
CID 72943573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate (CID 67103508) is methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate is CCCN(CCC)CCCCc1nc2ccc(C(=O)OC)cc2n1C.
What is the InChIKey of methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate?
The InChIKey is ARAUCUPRDZYAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-5-12-23(13-6-2)14-8-7-9-19-21-17-11-10-16(20(24)25-4)15-18(17)22(19)3/h10-11,15H,5-9,12-14H2,1-4H3.
What are the key properties of methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate?
methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(dipropylamino)butyl]-3-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 67103508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).