N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide

C22H23BrN2O4 — CID 112828718

IUPACN-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide
SMILESCOc1cc(CNCCNC(=O)c2ccco2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C22H23BrN2O4/c1-27-21-13-17(14-24-10-11-25-22(26)20-3-2-12-28-20)6-9-19(21)29-15-16-4-7-18(23)8-5-16/h2-9,12-13,24H,10-11,14-15H2,1H3,(H,25,26)
InChIKeyDPHQZTAWPMXERG-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.15
Rot. Bonds10

About N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide

N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide (PubChem CID 112828718) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide
PubChem CID112828718
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC NameN-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide
SMILESCOc1cc(CNCCNC(=O)c2ccco2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C22H23BrN2O4/c1-27-21-13-17(14-24-10-11-25-22(26)20-3-2-12-28-20)6-9-19(21)29-15-16-4-7-18(23)8-5-16/h2-9,12-13,24H,10-11,14-15H2,1H3,(H,25,26)
InChIKeyDPHQZTAWPMXERG-UHFFFAOYSA-N
XLogP4.15
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 4309421
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]furan-2-carboxamide
CID 21370277
N-[2-(5-bromo-2-methoxyphenyl)ethyl]furan-2-carboxamide
CID 110788022
N-[4-[(4-butoxy-3-methoxyphenyl)methylamino]-4-oxobutyl]furan-2-carboxamide
CID 39971238
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-5-methylfuran-2-carboxamide
CID 27865745
N-[3-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 8901422
2-[bis(furan-2-ylmethyl)amino]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 24574981
N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide
CID 3385993
N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide;oxalic acid
CID 56603517
N-[(3-tert-butyl-4-methoxyphenyl)methyl]furan-2-carboxamide
CID 110780466
4-[(4-bromophenyl)methoxy]-N-[[4-(ethylcarbamoyl)phenyl]methyl]-3-methoxybenzamide
CID 112832760

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide (CID 112828718) is N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide is COc1cc(CNCCNC(=O)c2ccco2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide?
The InChIKey is DPHQZTAWPMXERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-27-21-13-17(14-24-10-11-25-22(26)20-3-2-12-28-20)6-9-19(21)29-15-16-4-7-18(23)8-5-16/h2-9,12-13,24H,10-11,14-15H2,1H3,(H,25,26).
What are the key properties of N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide?
N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide has a molecular weight of 459.34 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 112828718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).