N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

C20H27N3O3 — CID 34746254

IUPACN-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C20H27N3O3/c1-14(2)18(21-19(24)17-7-6-12-26-17)20(25)23(5)13-15-8-10-16(11-9-15)22(3)4/h6-12,14,18H,13H2,1-5H3,(H,21,24)/t18-/m0/s1
InChIKeyVHBHOANNXTUEIM-SFHVURJKSA-N
MW357.45 g/mol
LogP2.76
Rot. Bonds7

About N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide

N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 34746254) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID34746254
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC NameN-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C20H27N3O3/c1-14(2)18(21-19(24)17-7-6-12-26-17)20(25)23(5)13-15-8-10-16(11-9-15)22(3)4/h6-12,14,18H,13H2,1-5H3,(H,21,24)/t18-/m0/s1
InChIKeyVHBHOANNXTUEIM-SFHVURJKSA-N
XLogP2.76
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[3-methyl-1-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 4878873
N-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51147843
N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 7831628
N-[(2S)-1-[(4-ethylphenyl)methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31234949
N-[1-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 4884407
N-[1-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 55363692
N-[(2S)-1-[(3-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 24545173
(2R)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N,3-dimethylbutanamide
CID 79013489
N-[1-[2-hydroxyethyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 60652573
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310
N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 39834735
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 34746254) is N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(N(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is VHBHOANNXTUEIM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)18(21-19(24)17-7-6-12-26-17)20(25)23(5)13-15-8-10-16(11-9-15)22(3)4/h6-12,14,18H,13H2,1-5H3,(H,21,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?
N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 34746254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).