2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide

C14H19N3O — CID 178055340

IUPAC2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide
SMILESCC/C=C\c1c(C)cccc1CC(=O)N=C(N)N
InChIInChI=1S/C14H19N3O/c1-3-4-8-12-10(2)6-5-7-11(12)9-13(18)17-14(15)16/h4-8H,3,9H2,1-2H3,(H4,15,16,17,18)/b8-4-
InChIKeyCHPUEACRZDOVSK-YWEYNIOJSA-N
MW245.33 g/mol
LogP1.76
Rot. Bonds4

About 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide

2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide (PubChem CID 178055340) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide.

Molecular Properties

Compound Name2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide
PubChem CID178055340
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide
SMILESCC/C=C\c1c(C)cccc1CC(=O)N=C(N)N
InChIInChI=1S/C14H19N3O/c1-3-4-8-12-10(2)6-5-7-11(12)9-13(18)17-14(15)16/h4-8H,3,9H2,1-2H3,(H4,15,16,17,18)/b8-4-
InChIKeyCHPUEACRZDOVSK-YWEYNIOJSA-N
XLogP1.76
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-methylphenyl)-N-(diaminomethylidene)acetamide
CID 123209700
2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene
CID 142162994
3-(2,6-dimethylphenyl)prop-2-en-1-amine
CID 169463179
2-(3-aminoprop-1-enyl)-3-methylbenzoic acid
CID 169463784
N-(diaminomethylidene)-2-[2-(5-fluoro-2-methylphenyl)phenyl]acetamide
CID 123278221
N-(diaminomethylidene)-2-[2-(2-methyl-5-propan-2-ylphenyl)phenyl]acetamide
CID 123850419
N-[bis(15N)(azanyl)(113C)methylidene]-2-(2,6-dichlorophenyl)acetamide
CID 171391513
2-methyl-6-(2-oxopropyl)benzaldehyde
CID 130792355
2,3-diethylbenzamide;hydrofluoride
CID 175203586
(E)-1-(2-methylphenyl)hex-3-en-2-one
CID 103454249
1-[[2-[(Z)-but-1-enyl]-3-methylphenyl]methyl]-5-N-cyclopropyl-3-N-methylpyrazole-3,5-dicarboxamide;ethane
CID 142418203
3-(diaminomethylidene)-1-(2,6-diethylphenyl)-1-ethylurea;hydrochloride
CID 3052260

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide?
The IUPAC name of 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide (CID 178055340) is 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide.
What is the SMILES notation for 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide?
The canonical SMILES for 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide is CC/C=C\c1c(C)cccc1CC(=O)N=C(N)N.
What is the InChIKey of 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide?
The InChIKey is CHPUEACRZDOVSK-YWEYNIOJSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-4-8-12-10(2)6-5-7-11(12)9-13(18)17-14(15)16/h4-8H,3,9H2,1-2H3,(H4,15,16,17,18)/b8-4-.
What are the key properties of 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide?
2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide has a molecular weight of 245.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-but-1-enyl]-3-methylphenyl]-N-(diaminomethylidene)acetamide is sourced from PubChem (CID 178055340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).