N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide

C33H42Cl2N2O2 — CID 59688843

IUPACN-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)27-12-14-30(34)31(35)22-27/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3
InChIKeyNYVBCXDVWVZUQX-UHFFFAOYSA-N
MW569.62 g/mol
LogP9.14
Rot. Bonds12

About N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide

N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide (PubChem CID 59688843) has the molecular formula C33H42Cl2N2O2 and a molecular weight of 569.62 g/mol. Its IUPAC name is N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
PubChem CID59688843
Molecular FormulaC33H42Cl2N2O2
Molecular Weight569.62 g/mol
Exact Mass568.26
IUPAC NameN-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C2CCN(CCC(C)C)CC2)cc1
InChIInChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)27-12-14-30(34)31(35)22-27/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3
InChIKeyNYVBCXDVWVZUQX-UHFFFAOYSA-N
XLogP9.14
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?
The IUPAC name of N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide (CID 59688843) is N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide.
What is the SMILES notation for N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?
The canonical SMILES for N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C2CCN(CCC(C)C)CC2)cc1.
What is the InChIKey of N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?
The InChIKey is NYVBCXDVWVZUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)27-12-14-30(34)31(35)22-27/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3.
What are the key properties of N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide?
N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide has a molecular weight of 569.62 g/mol, XLogP of 9.14, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-4-pentylbenzamide is sourced from PubChem (CID 59688843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).