3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide

C16H20N2O2 — CID 9464531

IUPAC3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide
SMILESCC[C@H](C)/C(C)=N\NC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C16H20N2O2/c1-5-10(2)12(4)17-18-16(19)15-11(3)13-8-6-7-9-14(13)20-15/h6-10H,5H2,1-4H3,(H,18,19)/b17-12-/t10-/m0/s1
InChIKeyPPFWQDJIHLZXHN-JCROAMGPSA-N
MW272.35 g/mol
LogP3.89
Rot. Bonds4

About 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide

3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide (PubChem CID 9464531) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide
PubChem CID9464531
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide
SMILESCC[C@H](C)/C(C)=N\NC(=O)c1oc2ccccc2c1C
InChIInChI=1S/C16H20N2O2/c1-5-10(2)12(4)17-18-16(19)15-11(3)13-8-6-7-9-14(13)20-15/h6-10H,5H2,1-4H3,(H,18,19)/b17-12-/t10-/m0/s1
InChIKeyPPFWQDJIHLZXHN-JCROAMGPSA-N
XLogP3.89
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(Z)-[(2S)-2-phenylpropylidene]amino]-1-benzofuran-2-carboxamide
CID 9464616
N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9259414
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464723
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914294
3-methyl-N-[(1S)-1-phenylpropyl]-1-benzofuran-2-carboxamide
CID 40636003
N-[4-[(2S)-butan-2-yl]phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 788573
N-(2-butan-2-ylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 108805400
N-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 135800336
3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
2-[4-[(Z)-C-methyl-N-[(3-methyl-1-benzofuran-2-carbonyl)amino]carbonimidoyl]phenoxy]acetate
CID 9464288
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 9464399
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide (CID 9464531) is 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide is CC[C@H](C)/C(C)=N\NC(=O)c1oc2ccccc2c1C.
What is the InChIKey of 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide?
The InChIKey is PPFWQDJIHLZXHN-JCROAMGPSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-5-10(2)12(4)17-18-16(19)15-11(3)13-8-6-7-9-14(13)20-15/h6-10H,5H2,1-4H3,(H,18,19)/b17-12-/t10-/m0/s1.
What are the key properties of 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide?
3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9464531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).