N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide

C20H17NO5 — CID 28670990

IUPACN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1-c1ccc(CO)o1
InChIInChI=1S/C20H17NO5/c1-12-8-14(3-5-16(12)17-7-4-15(10-22)26-17)21-20(23)13-2-6-18-19(9-13)25-11-24-18/h2-9,22H,10-11H2,1H3,(H,21,23)
InChIKeyRDJFGCVIDJHOAG-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.73
Rot. Bonds4

About N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 28670990) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID28670990
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC NameN-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1-c1ccc(CO)o1
InChIInChI=1S/C20H17NO5/c1-12-8-14(3-5-16(12)17-7-4-15(10-22)26-17)21-20(23)13-2-6-18-19(9-13)25-11-24-18/h2-9,22H,10-11H2,1H3,(H,21,23)
InChIKeyRDJFGCVIDJHOAG-UHFFFAOYSA-N
XLogP3.73
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]acetamide
CID 25239380
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687667
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687668
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28671045
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 28670975
3-butoxy-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]benzamide
CID 28672317
N-(6-amino-2,3-dimethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 43548108
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]naphthalene-2-carboxamide
CID 28668742
4-chloro-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]benzamide
CID 28667689
N-[4-[(2-aminoacetyl)amino]-2-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 39185578
N-(2-amino-6-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 43330066

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide (CID 28670990) is N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1-c1ccc(CO)o1.
What is the InChIKey of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RDJFGCVIDJHOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12-8-14(3-5-16(12)17-7-4-15(10-22)26-17)21-20(23)13-2-6-18-19(9-13)25-11-24-18/h2-9,22H,10-11H2,1H3,(H,21,23).
What are the key properties of N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 28670990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).