N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide

C31H31N5O2 — CID 69291683

IUPACN-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc2[nH]c(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc12
InChIInChI=1S/C31H31N5O2/c1-31(2,3)23-15-8-9-18-26(23)38-28-25(17-11-19-32-28)34-30-33-24-16-10-14-22(27(24)35-30)29(37)36(4)20-21-12-6-5-7-13-21/h5-19H,20H2,1-4H3,(H2,33,34,35)
InChIKeyGIGNPZQZXTXXTC-UHFFFAOYSA-N
MW505.62 g/mol
LogP7.06
Rot. Bonds7

About N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide

N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide (PubChem CID 69291683) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide
PubChem CID69291683
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC NameN-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cccc2[nH]c(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc12
InChIInChI=1S/C31H31N5O2/c1-31(2,3)23-15-8-9-18-26(23)38-28-25(17-11-19-32-28)34-30-33-24-16-10-14-22(27(24)35-30)29(37)36(4)20-21-12-6-5-7-13-21/h5-19H,20H2,1-4H3,(H2,33,34,35)
InChIKeyGIGNPZQZXTXXTC-UHFFFAOYSA-N
XLogP7.06
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-(2,2-dimethylpropyl)-1H-benzimidazole-4-carboxamide
CID 69289316
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-[1-[(3,4-dichlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine
CID 69291148
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(3-chlorophenyl)methyl-methylamino]ethyl]-1H-benzimidazol-2-amine
CID 69289326
6-[1-(benzylamino)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine
CID 69293022
6-[1-(4-benzylpiperazin-1-yl)ethyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine
CID 69287717
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11408561
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-fluoro-1H-benzimidazol-2-amine
CID 11337855
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzothiazole-4-carboxylic acid
CID 172794727
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-6-[1-[(4-phenoxyphenyl)methoxy]ethyl]-1H-benzimidazol-2-amine
CID 69291692
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-benzoxazole-4-carboxamide
CID 69287712
5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine
CID 59128995
5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3-thiazol-2-amine
CID 59128782

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide (CID 69291683) is N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide is CN(Cc1ccccc1)C(=O)c1cccc2[nH]c(Nc3cccnc3Oc3ccccc3C(C)(C)C)nc12.
What is the InChIKey of N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide?
The InChIKey is GIGNPZQZXTXXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-31(2,3)23-15-8-9-18-26(23)38-28-25(17-11-19-32-28)34-30-33-24-16-10-14-22(27(24)35-30)29(37)36(4)20-21-12-6-5-7-13-21/h5-19H,20H2,1-4H3,(H2,33,34,35).
What are the key properties of N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide?
N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-N-methyl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 69291683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).