N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide

C11H13N3O2 — CID 69436299

IUPACN-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)N=C(N)N)c1
InChIInChI=1S/C11H13N3O2/c1-16-9-4-2-3-8(7-9)5-6-10(15)14-11(12)13/h2-7H,1H3,(H4,12,13,14,15)
InChIKeyFVBMZBLBBKLKTN-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.51
Rot. Bonds3

About N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide

N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 69436299) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
PubChem CID69436299
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC NameN-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(C=CC(=O)N=C(N)N)c1
InChIInChI=1S/C11H13N3O2/c1-16-9-4-2-3-8(7-9)5-6-10(15)14-11(12)13/h2-7H,1H3,(H4,12,13,14,15)
InChIKeyFVBMZBLBBKLKTN-UHFFFAOYSA-N
XLogP0.51
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.51
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(diaminomethylidene)-3-[3-(fluoromethoxy)phenyl]prop-2-enamide
CID 118487562
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
5-(3-methoxyphenyl)penta-2,4-dienamide;hydrochloride
CID 141059857
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
(4-carbamoylphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8803322
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 69437134
(E)-3-(3-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723936
(E)-3-(3-methoxyphenyl)-2-methylprop-2-enamide
CID 5375231
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide (CID 69436299) is N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(C=CC(=O)N=C(N)N)c1.
What is the InChIKey of N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is FVBMZBLBBKLKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-16-9-4-2-3-8(7-9)5-6-10(15)14-11(12)13/h2-7H,1H3,(H4,12,13,14,15).
What are the key properties of N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide?
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 219.24 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 69436299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).