N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide

C25H30BrNO3 — CID 19413535

IUPACN-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
SMILESCCC(NC(=O)c1ccc(COc2ccc(Br)cc2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H30BrNO3/c1-2-23(25-12-16-9-17(13-25)11-18(10-16)14-25)27-24(28)22-8-7-21(30-22)15-29-20-5-3-19(26)4-6-20/h3-8,16-18,23H,2,9-15H2,1H3,(H,27,28)
InChIKeyWTCCEGWQNKGAQL-UHFFFAOYSA-N
MW472.42 g/mol
LogP6.35
Rot. Bonds7

About N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide

N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide (PubChem CID 19413535) has the molecular formula C25H30BrNO3 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
PubChem CID19413535
Molecular FormulaC25H30BrNO3
Molecular Weight472.42 g/mol
Exact Mass471.14
IUPAC NameN-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
SMILESCCC(NC(=O)c1ccc(COc2ccc(Br)cc2)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H30BrNO3/c1-2-23(25-12-16-9-17(13-25)11-18(10-16)14-25)27-24(28)22-8-7-21(30-22)15-29-20-5-3-19(26)4-6-20/h3-8,16-18,23H,2,9-15H2,1H3,(H,27,28)
InChIKeyWTCCEGWQNKGAQL-UHFFFAOYSA-N
XLogP6.35
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-adamantyl)propyl]-5-[(4-ethoxyphenoxy)methyl]furan-2-carboxamide
CID 19413323
N-[1-(1-adamantyl)propyl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19446640
N-[1-(1-adamantyl)propyl]-5-[(4-butan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19450525
N-[1-(1-adamantyl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19456889
N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19452955
N-[1-(1-adamantyl)propyl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459528
(2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 119369410
N-[1-(1-adamantyl)propyl]-5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19448416
N-(2-amino-2-methylpropyl)-5-[(4-bromophenoxy)methyl]furan-2-carboxamide;hydrochloride
CID 119628540
methyl 1-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]cyclopentane-1-carboxylate
CID 55775432
5-[(4-bromophenoxy)methyl]-N-(3-methylpiperidin-4-yl)furan-2-carboxamide;hydrochloride
CID 120557308
5-[(4-bromophenoxy)methyl]-N-cyclopropyl-N-(3-methylbutan-2-yl)furan-2-carboxamide
CID 55775045

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide (CID 19413535) is N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide is CCC(NC(=O)c1ccc(COc2ccc(Br)cc2)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide?
The InChIKey is WTCCEGWQNKGAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO3/c1-2-23(25-12-16-9-17(13-25)11-18(10-16)14-25)27-24(28)22-8-7-21(30-22)15-29-20-5-3-19(26)4-6-20/h3-8,16-18,23H,2,9-15H2,1H3,(H,27,28).
What are the key properties of N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide?
N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide has a molecular weight of 472.42 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19413535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).