N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide

C33H44N2O5 — CID 4297034

IUPACN-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccco2)C(C)CC)cc1
InChIInChI=1S/C33H44N2O5/c1-6-8-9-11-26-13-16-28(17-14-26)33(37)35(25(3)7-2)24-32(36)34(23-29-12-10-21-40-29)20-19-27-15-18-30(38-4)31(22-27)39-5/h10,12-18,21-22,25H,6-9,11,19-20,23-24H2,1-5H3
InChIKeyBGGXKRCZVBSWKB-UHFFFAOYSA-N
MW548.72 g/mol
LogP6.54
Rot. Bonds16

About N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide

N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide (PubChem CID 4297034) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide
PubChem CID4297034
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC NameN-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccco2)C(C)CC)cc1
InChIInChI=1S/C33H44N2O5/c1-6-8-9-11-26-13-16-28(17-14-26)33(37)35(25(3)7-2)24-32(36)34(23-29-12-10-21-40-29)20-19-27-15-18-30(38-4)31(22-27)39-5/h10,12-18,21-22,25H,6-9,11,19-20,23-24H2,1-5H3
InChIKeyBGGXKRCZVBSWKB-UHFFFAOYSA-N
XLogP6.54
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 3494872
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-phenylbenzamide
CID 4297031
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]dodecanamide
CID 42664580
3-bromo-N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 4303775
N-butan-2-yl-4-butyl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 5123105
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-propan-2-ylbenzamide
CID 3675842
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 5176279
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2-thiophen-2-ylacetamide
CID 42664577
(3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 93109665
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 4544789
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-ethyl-N-(3-methoxypropyl)benzamide
CID 3911121
N-[(2R)-butan-2-yl]-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-2-methoxybenzamide
CID 93109724

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide?
The IUPAC name of N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide (CID 4297034) is N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide?
The canonical SMILES for N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)N(CC(=O)N(CCc2ccc(OC)c(OC)c2)Cc2ccco2)C(C)CC)cc1.
What is the InChIKey of N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide?
The InChIKey is BGGXKRCZVBSWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5/c1-6-8-9-11-26-13-16-28(17-14-26)33(37)35(25(3)7-2)24-32(36)34(23-29-12-10-21-40-29)20-19-27-15-18-30(38-4)31(22-27)39-5/h10,12-18,21-22,25H,6-9,11,19-20,23-24H2,1-5H3.
What are the key properties of N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide?
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide has a molecular weight of 548.72 g/mol, XLogP of 6.54, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide is sourced from PubChem (CID 4297034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).