N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C36H47Cl2N3O2 — CID 21047542

IUPACN-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(CCCN3CCN(C)CC3)Cc3ccc(Cl)c(Cl)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C36H47Cl2N3O2/c1-25-20-29-30(36(4,5)13-12-35(29,2)3)23-27(25)22-28-9-11-33(43-28)34(42)41(24-26-8-10-31(37)32(38)21-26)15-7-14-40-18-16-39(6)17-19-40/h8-11,20-21,23H,7,12-19,22,24H2,1-6H3
InChIKeyPDIPGDIPJAKAOR-UHFFFAOYSA-N
MW624.70 g/mol
LogP8.11
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21047542) has the molecular formula C36H47Cl2N3O2 and a molecular weight of 624.70 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21047542
Molecular FormulaC36H47Cl2N3O2
Molecular Weight624.70 g/mol
Exact Mass623.30
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(CCCN3CCN(C)CC3)Cc3ccc(Cl)c(Cl)c3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C36H47Cl2N3O2/c1-25-20-29-30(36(4,5)13-12-35(29,2)3)23-27(25)22-28-9-11-33(43-28)34(42)41(24-26-8-10-31(37)32(38)21-26)15-7-14-40-18-16-39(6)17-19-40/h8-11,20-21,23H,7,12-19,22,24H2,1-6H3
InChIKeyPDIPGDIPJAKAOR-UHFFFAOYSA-N
XLogP8.11
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-benzyl-N-(2-morpholin-4-ylethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048292
N-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047188
N,N-bis(2-hydroxyethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048436
N-[(4-nitrophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-propylfuran-2-carboxamide
CID 21048049
5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-(2-pyrrolidin-1-ylethyl)-N-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]furan-2-carboxamide
CID 21045786
N-(3-morpholin-4-ylpropyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047764
1-methyl-4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)propyl]piperazine
CID 170862597
N-(2,4-dichloro-6-methylphenyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047138
N-[2-(2,6-dichlorophenyl)ethyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046912
ethyl 2-[[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]-(pyridin-2-ylmethyl)amino]acetate
CID 21046511
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21046343
(2S)-1-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]pyrrolidine-2-carboxamide
CID 58696940

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21047542) is N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)N(CCCN3CCN(C)CC3)Cc3ccc(Cl)c(Cl)c3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is PDIPGDIPJAKAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47Cl2N3O2/c1-25-20-29-30(36(4,5)13-12-35(29,2)3)23-27(25)22-28-9-11-33(43-28)34(42)41(24-26-8-10-31(37)32(38)21-26)15-7-14-40-18-16-39(6)17-19-40/h8-11,20-21,23H,7,12-19,22,24H2,1-6H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 624.70 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).