N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide

C12H15N3O2 — CID 91208842

IUPACN-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide
SMILESCOCC=Cc1ccc(C(=O)N=C(N)N)cc1
InChIInChI=1S/C12H15N3O2/c1-17-8-2-3-9-4-6-10(7-5-9)11(16)15-12(13)14/h2-7H,8H2,1H3,(H4,13,14,15,16)
InChIKeyQEFIJIJFLFNMIQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.76
Rot. Bonds4

About N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide

N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide (PubChem CID 91208842) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide
PubChem CID91208842
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide
SMILESCOCC=Cc1ccc(C(=O)N=C(N)N)cc1
InChIInChI=1S/C12H15N3O2/c1-17-8-2-3-9-4-6-10(7-5-9)11(16)15-12(13)14/h2-7H,8H2,1H3,(H4,13,14,15,16)
InChIKeyQEFIJIJFLFNMIQ-UHFFFAOYSA-N
XLogP0.76
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
1-chloro-4-[(E)-3-methoxyprop-1-enyl]benzene
CID 14044887
methyl 3,5-bis[(E)-3-methoxyprop-1-enyl]benzoate
CID 57456870
[(E)-3-(4-bromophenyl)prop-2-enyl] methyl carbonate
CID 23630652
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-but-1-enylbenzoate
CID 69135322
N-(diaminomethylidene)pyridine-4-carboxamide
CID 14045774
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate
CID 170798880
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
N-(diaminomethylidene)-4-[(E)-(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]benzamide
CID 177491317
N-(1,2-diaminoethylidene)-4-methoxybenzamide
CID 145143005

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide (CID 91208842) is N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide is COCC=Cc1ccc(C(=O)N=C(N)N)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide?
The InChIKey is QEFIJIJFLFNMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-17-8-2-3-9-4-6-10(7-5-9)11(16)15-12(13)14/h2-7H,8H2,1H3,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide?
N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide has a molecular weight of 233.27 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(3-methoxyprop-1-enyl)benzamide is sourced from PubChem (CID 91208842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).