N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C35H37N3O2 — CID 21046769

IUPACN-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)Nc3nc4ccccc4n3Cc3ccccc3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C35H37N3O2/c1-23-19-27-28(35(4,5)18-17-34(27,2)3)21-25(23)20-26-15-16-31(40-26)32(39)37-33-36-29-13-9-10-14-30(29)38(33)22-24-11-7-6-8-12-24/h6-16,19,21H,17-18,20,22H2,1-5H3,(H,36,37,39)
InChIKeyJTEREZPNZRWKGD-UHFFFAOYSA-N
MW531.70 g/mol
LogP8.18
Rot. Bonds6

About N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21046769) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21046769
Molecular FormulaC35H37N3O2
Molecular Weight531.70 g/mol
Exact Mass531.29
IUPAC NameN-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)Nc3nc4ccccc4n3Cc3ccccc3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C35H37N3O2/c1-23-19-27-28(35(4,5)18-17-34(27,2)3)21-25(23)20-26-15-16-31(40-26)32(39)37-33-36-29-13-9-10-14-30(29)38(33)22-24-11-7-6-8-12-24/h6-16,19,21H,17-18,20,22H2,1-5H3,(H,36,37,39)
InChIKeyJTEREZPNZRWKGD-UHFFFAOYSA-N
XLogP8.18
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-5-phenyl-1H-pyrrol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 90754447
N-(2-carbamoylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047261
N-(4,6-dimethoxypyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047840
N-[2-(2-hydroxyethyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046960
N-[2-(benzylcarbamoyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047255
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21045848
N-(2-hydroxy-3,5-dimethylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047410
N-(naphthalen-1-ylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046852
N-(1-hydroxy-3-phenylpropan-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046764
N-(4-methoxy-6-methylpyrimidin-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048002
N-[2-(2,6-dichlorophenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046912
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethylbenzimidazol-2-yl)furan-2-carboxamide
CID 19579294

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21046769) is N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)Nc3nc4ccccc4n3Cc3ccccc3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is JTEREZPNZRWKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O2/c1-23-19-27-28(35(4,5)18-17-34(27,2)3)21-25(23)20-26-15-16-31(40-26)32(39)37-33-36-29-13-9-10-14-30(29)38(33)22-24-11-7-6-8-12-24/h6-16,19,21H,17-18,20,22H2,1-5H3,(H,36,37,39).
What are the key properties of N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 8.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21046769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).