(3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate

C16H18N4O4 — CID 155196034

IUPAC(3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
SMILESC=N/C(=N\C=C(/C)N1CCC(=O)NC1=O)Oc1cccc(OC)c1
InChIInChI=1S/C16H18N4O4/c1-11(20-8-7-14(21)19-16(20)22)10-18-15(17-2)24-13-6-4-5-12(9-13)23-3/h4-6,9-10H,2,7-8H2,1,3H3,(H,19,21,22)/b11-10+,18-15+
InChIKeyDPPKIDBAAVAKBW-LNCIWOMLSA-N
MW330.34 g/mol
LogP1.93
Rot. Bonds4

About (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate

(3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate (PubChem CID 155196034) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate.

Molecular Properties

Compound Name(3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
PubChem CID155196034
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
SMILESC=N/C(=N\C=C(/C)N1CCC(=O)NC1=O)Oc1cccc(OC)c1
InChIInChI=1S/C16H18N4O4/c1-11(20-8-7-14(21)19-16(20)22)10-18-15(17-2)24-13-6-4-5-12(9-13)23-3/h4-6,9-10H,2,7-8H2,1,3H3,(H,19,21,22)/b11-10+,18-15+
InChIKeyDPPKIDBAAVAKBW-LNCIWOMLSA-N
XLogP1.93
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3-chlorophenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
CID 155196042
(3,5-dimethylphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate
CID 170263282
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CID 70109431
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CID 70210283
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
CID 172849383
CID 172849383
ethane;formyl acetate;(3-methoxyphenyl) benzoate
CID 90687433
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CID 38047191
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate?
The IUPAC name of (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate (CID 155196034) is (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate.
What is the SMILES notation for (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate?
The canonical SMILES for (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate is C=N/C(=N\C=C(/C)N1CCC(=O)NC1=O)Oc1cccc(OC)c1.
What is the InChIKey of (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate?
The InChIKey is DPPKIDBAAVAKBW-LNCIWOMLSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11(20-8-7-14(21)19-16(20)22)10-18-15(17-2)24-13-6-4-5-12(9-13)23-3/h4-6,9-10H,2,7-8H2,1,3H3,(H,19,21,22)/b11-10+,18-15+.
What are the key properties of (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate?
(3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate has a molecular weight of 330.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) N'-[(E)-2-(2,4-dioxo-1,3-diazinan-1-yl)prop-1-enyl]-N-methylidenecarbamimidate is sourced from PubChem (CID 155196034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).