N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide

C22H31N3O3 — CID 42815648

IUPACN-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C)C)c(CN(Cc2ccco2)C(=O)C(C)C)c1
InChIInChI=1S/C22H31N3O3/c1-15(2)21(26)23-18-9-10-20(24(5)6)17(12-18)13-25(22(27)16(3)4)14-19-8-7-11-28-19/h7-12,15-16H,13-14H2,1-6H3,(H,23,26)
InChIKeyYAOKDTSACKFICL-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.12
Rot. Bonds8

About N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide

N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 42815648) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide
PubChem CID42815648
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C)C)c(CN(Cc2ccco2)C(=O)C(C)C)c1
InChIInChI=1S/C22H31N3O3/c1-15(2)21(26)23-18-9-10-20(24(5)6)17(12-18)13-25(22(27)16(3)4)14-19-8-7-11-28-19/h7-12,15-16H,13-14H2,1-6H3,(H,23,26)
InChIKeyYAOKDTSACKFICL-UHFFFAOYSA-N
XLogP4.12
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-N-(furan-2-ylmethyl)propanamide
CID 42816831
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 46138548
N-[3-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138547
N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 39834735
N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 42817220
N-[[5-amino-2-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-2-phenylbutanamide
CID 46137649
N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111224
3-tert-butyl-1-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-1-(furan-2-ylmethyl)urea
CID 42817233
N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 4085276
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-N-propylfuran-2-carboxamide
CID 83273891
N-[[2-(dimethylamino)-5-(2-methylpropanoylamino)phenyl]methyl]-N-(2-methoxyethyl)-2,2-dimethylpropanamide
CID 42816914

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide (CID 42815648) is N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N(C)C)c(CN(Cc2ccco2)C(=O)C(C)C)c1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is YAOKDTSACKFICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-15(2)21(26)23-18-9-10-20(24(5)6)17(12-18)13-25(22(27)16(3)4)14-19-8-7-11-28-19/h7-12,15-16H,13-14H2,1-6H3,(H,23,26).
What are the key properties of N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide?
N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 385.51 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[furan-2-ylmethyl(2-methylpropanoyl)amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 42815648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).