(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide

C23H32N4O3S — CID 40990714

IUPAC(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@H](NC(=O)Cc2cccs2)C(C)C)c(OC)c1
InChIInChI=1S/C23H32N4O3S/c1-6-27(7-2)18-11-10-17(20(13-18)30-5)15-24-26-23(29)22(16(3)4)25-21(28)14-19-9-8-12-31-19/h8-13,15-16,22H,6-7,14H2,1-5H3,(H,25,28)(H,26,29)/b24-15-/t22-/m1/s1
InChIKeyXYWIUDSSJGDFQE-HRXKUDGMSA-N
MW444.60 g/mol
LogP3.44
Rot. Bonds11

About (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide

(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide (PubChem CID 40990714) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
PubChem CID40990714
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@H](NC(=O)Cc2cccs2)C(C)C)c(OC)c1
InChIInChI=1S/C23H32N4O3S/c1-6-27(7-2)18-11-10-17(20(13-18)30-5)15-24-26-23(29)22(16(3)4)25-21(28)14-19-9-8-12-31-19/h8-13,15-16,22H,6-7,14H2,1-5H3,(H,25,28)(H,26,29)/b24-15-/t22-/m1/s1
InChIKeyXYWIUDSSJGDFQE-HRXKUDGMSA-N
XLogP3.44
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3560997
N-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N'-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]oxamide
CID 21214226
3-methyl-N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 4091584
N-[(2-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 951103
(2S)-N-[(E)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide
CID 98470912
N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 5426292
N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 4026615
N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-(2H-tetrazol-5-yl)acetamide
CID 5456992
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylpropanamide
CID 94833653
N-[(4-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929721
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 5135490
N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 135684249

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The IUPAC name of (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide (CID 40990714) is (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide.
What is the SMILES notation for (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The canonical SMILES for (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide is CCN(CC)c1ccc(/C=N\NC(=O)[C@H](NC(=O)Cc2cccs2)C(C)C)c(OC)c1.
What is the InChIKey of (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
The InChIKey is XYWIUDSSJGDFQE-HRXKUDGMSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-6-27(7-2)18-11-10-17(20(13-18)30-5)15-24-26-23(29)22(16(3)4)25-21(28)14-19-9-8-12-31-19/h8-13,15-16,22H,6-7,14H2,1-5H3,(H,25,28)(H,26,29)/b24-15-/t22-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide?
(2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide has a molecular weight of 444.60 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-3-methyl-2-[(2-thiophen-2-ylacetyl)amino]butanamide is sourced from PubChem (CID 40990714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).