2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide

C40H49N5O2 — CID 155523688

IUPAC2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C40H49N5O2/c1-4-47-31-19-16-29(17-20-31)26-38-44-36-27-30(18-21-37(36)45(38)25-22-28(2)3)40(46)42-24-11-5-10-23-41-39-32-12-6-8-14-34(32)43-35-15-9-7-13-33(35)39/h6,8,12,14,16-21,27-28H,4-5,7,9-11,13,15,22-26H2,1-3H3,(H,41,43)(H,42,46)
InChIKeyBQKOWNFTPBQPCP-UHFFFAOYSA-N
MW631.87 g/mol
LogP8.51
Rot. Bonds15

About 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide (PubChem CID 155523688) has the molecular formula C40H49N5O2 and a molecular weight of 631.87 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide
PubChem CID155523688
Molecular FormulaC40H49N5O2
Molecular Weight631.87 g/mol
Exact Mass631.39
IUPAC Name2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C40H49N5O2/c1-4-47-31-19-16-29(17-20-31)26-38-44-36-27-30(18-21-37(36)45(38)25-22-28(2)3)40(46)42-24-11-5-10-23-41-39-32-12-6-8-14-34(32)43-35-15-9-7-13-33(35)39/h6,8,12,14,16-21,27-28H,4-5,7,9-11,13,15,22-26H2,1-3H3,(H,41,43)(H,42,46)
InChIKeyBQKOWNFTPBQPCP-UHFFFAOYSA-N
XLogP8.51
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.87
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide (CID 155523688) is 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)NCCCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide?
The InChIKey is BQKOWNFTPBQPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O2/c1-4-47-31-19-16-29(17-20-31)26-38-44-36-27-30(18-21-37(36)45(38)25-22-28(2)3)40(46)42-24-11-5-10-23-41-39-32-12-6-8-14-34(32)43-35-15-9-7-13-33(35)39/h6,8,12,14,16-21,27-28H,4-5,7,9-11,13,15,22-26H2,1-3H3,(H,41,43)(H,42,46).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide has a molecular weight of 631.87 g/mol, XLogP of 8.51, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155523688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).