3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide

C29H43N5O — CID 59695064

IUPAC3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)c1ccc2nc(Nc3ccc(C(C)(C)C)cc3)n(CCCN)c2c1
InChIInChI=1S/C29H43N5O/c1-20(2)18-33(19-21(3)4)27(35)22-9-14-25-26(17-22)34(16-8-15-30)28(32-25)31-24-12-10-23(11-13-24)29(5,6)7/h9-14,17,20-21H,8,15-16,18-19,30H2,1-7H3,(H,31,32)
InChIKeyKQKSXAQLDDWRPR-UHFFFAOYSA-N
MW477.70 g/mol
LogP6.18
Rot. Bonds10

About 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide

3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide (PubChem CID 59695064) has the molecular formula C29H43N5O and a molecular weight of 477.70 g/mol. Its IUPAC name is 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
PubChem CID59695064
Molecular FormulaC29H43N5O
Molecular Weight477.70 g/mol
Exact Mass477.35
IUPAC Name3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)c1ccc2nc(Nc3ccc(C(C)(C)C)cc3)n(CCCN)c2c1
InChIInChI=1S/C29H43N5O/c1-20(2)18-33(19-21(3)4)27(35)22-9-14-25-26(17-22)34(16-8-15-30)28(32-25)31-24-12-10-23(11-13-24)29(5,6)7/h9-14,17,20-21H,8,15-16,18-19,30H2,1-7H3,(H,31,32)
InChIKeyKQKSXAQLDDWRPR-UHFFFAOYSA-N
XLogP6.18
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.70
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide (CID 59695064) is 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide is CC(C)CN(CC(C)C)C(=O)c1ccc2nc(Nc3ccc(C(C)(C)C)cc3)n(CCCN)c2c1.
What is the InChIKey of 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
The InChIKey is KQKSXAQLDDWRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O/c1-20(2)18-33(19-21(3)4)27(35)22-9-14-25-26(17-22)34(16-8-15-30)28(32-25)31-24-12-10-23(11-13-24)29(5,6)7/h9-14,17,20-21H,8,15-16,18-19,30H2,1-7H3,(H,31,32).
What are the key properties of 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide?
3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide has a molecular weight of 477.70 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).