N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide

C21H27N3O4 — CID 46138386

IUPACN-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
SMILESCC(=O)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)CC1CCCO1
InChIInChI=1S/C21H27N3O4/c1-15(25)24(14-18-6-4-10-27-18)13-16-12-17(8-9-19(16)23(2)3)22-21(26)20-7-5-11-28-20/h5,7-9,11-12,18H,4,6,10,13-14H2,1-3H3,(H,22,26)
InChIKeyPCLVFQRFSAFTNS-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.13
Rot. Bonds7

About N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide

N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide (PubChem CID 46138386) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
PubChem CID46138386
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
SMILESCC(=O)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)CC1CCCO1
InChIInChI=1S/C21H27N3O4/c1-15(25)24(14-18-6-4-10-27-18)13-16-12-17(8-9-19(16)23(2)3)22-21(26)20-7-5-11-28-20/h5,7-9,11-12,18H,4,6,10,13-14H2,1-3H3,(H,22,26)
InChIKeyPCLVFQRFSAFTNS-UHFFFAOYSA-N
XLogP3.13
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-[[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzamide
CID 42882334
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128767
N-[3-[[cyclohexyl(2,2-dimethylpropanoyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817047
N-[3-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138547
2-chloro-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128725
N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111147
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-[3-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817045
N-[[2-(dimethylamino)-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93019481
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 2976308
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide
CID 42816360

Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide (CID 46138386) is N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide is CC(=O)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)CC1CCCO1.
What is the InChIKey of N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
The InChIKey is PCLVFQRFSAFTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15(25)24(14-18-6-4-10-27-18)13-16-12-17(8-9-19(16)23(2)3)22-21(26)20-7-5-11-28-20/h5,7-9,11-12,18H,4,6,10,13-14H2,1-3H3,(H,22,26).
What are the key properties of N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[acetyl(oxolan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide is sourced from PubChem (CID 46138386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).