N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C29H35N3O3 — CID 21047085

IUPACN-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCOc1cc2c(cc1Cc1ccc(C(=O)NCC3Nc4ccccc4N3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H35N3O3/c1-28(2)12-13-29(3,4)21-16-25(34-5)18(15-20(21)28)14-19-10-11-24(35-19)27(33)30-17-26-31-22-8-6-7-9-23(22)32-26/h6-11,15-16,26,31-32H,12-14,17H2,1-5H3,(H,30,33)
InChIKeyYPBYRTGPLLDZKJ-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.82
Rot. Bonds6

About N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047085) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21047085
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCOc1cc2c(cc1Cc1ccc(C(=O)NCC3Nc4ccccc4N3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H35N3O3/c1-28(2)12-13-29(3,4)21-16-25(34-5)18(15-20(21)28)14-19-10-11-24(35-19)27(33)30-17-26-31-22-8-6-7-9-23(22)32-26/h6-11,15-16,26,31-32H,12-14,17H2,1-5H3,(H,30,33)
InChIKeyYPBYRTGPLLDZKJ-UHFFFAOYSA-N
XLogP5.82
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048323
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047063
N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 58696848
N-(3,5-dimethoxy-2,6-dinitrophenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047595
ethyl 4-[[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 21046387
N-[[2-[2-(hydroxymethyl)phenoxy]phenyl]methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046965
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[2-(2-phenoxyphenyl)ethyl]furan-2-carboxamide
CID 21045748
N-[(2-chlorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047293
N-(naphthalen-1-ylmethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046852
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046994
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046762
N-[(2-chloro-6-phenoxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047279

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047085) is N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is COc1cc2c(cc1Cc1ccc(C(=O)NCC3Nc4ccccc4N3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is YPBYRTGPLLDZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-28(2)12-13-29(3,4)21-16-25(34-5)18(15-20(21)28)14-19-10-11-24(35-19)27(33)30-17-26-31-22-8-6-7-9-23(22)32-26/h6-11,15-16,26,31-32H,12-14,17H2,1-5H3,(H,30,33).
What are the key properties of N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-benzimidazol-2-ylmethyl)-5-[(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).