5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide

C23H30BrN3O3 — CID 55847749

IUPAC5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide
SMILESCC1CCN(CCCCNC(=O)Cc2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C23H30BrN3O3/c1-17-10-14-27(15-11-17)13-3-2-12-25-22(28)16-18-4-6-19(7-5-18)26-23(29)20-8-9-21(24)30-20/h4-9,17H,2-3,10-16H2,1H3,(H,25,28)(H,26,29)
InChIKeyMFRIMZFXLCPMIP-UHFFFAOYSA-N
MW476.42 g/mol
LogP4.47
Rot. Bonds9

About 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide

5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide (PubChem CID 55847749) has the molecular formula C23H30BrN3O3 and a molecular weight of 476.42 g/mol. Its IUPAC name is 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide
PubChem CID55847749
Molecular FormulaC23H30BrN3O3
Molecular Weight476.42 g/mol
Exact Mass475.15
IUPAC Name5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide
SMILESCC1CCN(CCCCNC(=O)Cc2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C23H30BrN3O3/c1-17-10-14-27(15-11-17)13-3-2-12-25-22(28)16-18-4-6-19(7-5-18)26-23(29)20-8-9-21(24)30-20/h4-9,17H,2-3,10-16H2,1H3,(H,25,28)(H,26,29)
InChIKeyMFRIMZFXLCPMIP-UHFFFAOYSA-N
XLogP4.47
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]furan-2-carboxamide
CID 35416141
5-bromo-N-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]phenyl]furan-2-carboxamide
CID 112834235
5-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-carboxamide
CID 108765983
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
5-bromo-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]furan-2-carboxamide
CID 46488304
5-bromo-N-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]furan-2-carboxamide
CID 9472859
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
N-[3-[4-(4-methylpiperidin-1-yl)butylcarbamoyl]phenyl]furan-2-carboxamide
CID 55847878
2-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 63679463
5-bromo-N-[4-(cyclopropylcarbamoyl)phenyl]furan-2-carboxamide
CID 51299744
5-bromo-N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310818
5-bromo-N-[4-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]phenyl]furan-2-carboxamide
CID 56543760

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide (CID 55847749) is 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide is CC1CCN(CCCCNC(=O)Cc2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1.
What is the InChIKey of 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide?
The InChIKey is MFRIMZFXLCPMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O3/c1-17-10-14-27(15-11-17)13-3-2-12-25-22(28)16-18-4-6-19(7-5-18)26-23(29)20-8-9-21(24)30-20/h4-9,17H,2-3,10-16H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide has a molecular weight of 476.42 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[2-[4-(4-methylpiperidin-1-yl)butylamino]-2-oxoethyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55847749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).