1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone

C16H18N4O4 — CID 154963188

IUPAC1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone
SMILESC/N=N/C(=O)NN.COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C14H12O3.C2H6N4O/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10;1-4-6-2(7)5-3/h2-9,15H,1H3;3H2,1H3,(H,5,7)/b;6-4+
InChIKeyCEBDPEMTXMJFSV-DVXCEAISSA-N
MW330.34 g/mol
LogP2.28
Rot. Bonds3

About 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone

1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone (PubChem CID 154963188) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone
PubChem CID154963188
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone
SMILESC/N=N/C(=O)NN.COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C14H12O3.C2H6N4O/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10;1-4-6-2(7)5-3/h2-9,15H,1H3;3H2,1H3,(H,5,7)/b;6-4+
InChIKeyCEBDPEMTXMJFSV-DVXCEAISSA-N
XLogP2.28
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 175499515
CID 175499515
CID 172864174
CID 172864174
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CID 158936805
(2-hydroxy-4-methoxyphenyl)-phenylmethanone;propan-1-amine;hydrochloride
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CID 158503337
(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 8569
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
(4-hydroperoxy-2-hydroxyphenyl)-phenylmethanone
CID 88685403
[4-[3-(4-benzoyl-3-hydroxyphenoxy)butan-2-yloxy]-2-hydroxyphenyl]-phenylmethanone
CID 158500330

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone?
The IUPAC name of 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone (CID 154963188) is 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone.
What is the SMILES notation for 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone?
The canonical SMILES for 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone is C/N=N/C(=O)NN.COc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone?
The InChIKey is CEBDPEMTXMJFSV-DVXCEAISSA-N. The full InChI is InChI=1S/C14H12O3.C2H6N4O/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10;1-4-6-2(7)5-3/h2-9,15H,1H3;3H2,1H3,(H,5,7)/b;6-4+.
What are the key properties of 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone?
1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone has a molecular weight of 330.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methyliminourea;(2-hydroxy-4-methoxyphenyl)-phenylmethanone is sourced from PubChem (CID 154963188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).