1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine

C16H18N4O — CID 116514298

IUPAC1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine
SMILESNN/C(=N\C1CC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H18N4O/c17-20-16(18-12-9-10-12)19-13-5-4-8-15(11-13)21-14-6-2-1-3-7-14/h1-8,11-12H,9-10,17H2,(H2,18,19,20)
InChIKeyNQKMYXSLNMKCPQ-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.87
Rot. Bonds4

About 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine

1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine (PubChem CID 116514298) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine
PubChem CID116514298
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine
SMILESNN/C(=N\C1CC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H18N4O/c17-20-16(18-12-9-10-12)19-13-5-4-8-15(11-13)21-14-6-2-1-3-7-14/h1-8,11-12H,9-10,17H2,(H2,18,19,20)
InChIKeyNQKMYXSLNMKCPQ-UHFFFAOYSA-N
XLogP2.87
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-methyl-3-(3-phenoxyphenyl)guanidine
CID 116510859
1-amino-2-ethyl-3-(3-phenoxyphenyl)guanidine
CID 116514295
3-[(N-amino-N'-cyclopropylcarbamimidoyl)amino]benzamide
CID 107811889
N-[3-[(N-amino-N'-cyclopentylcarbamimidoyl)amino]phenyl]acetamide
CID 116512225
1-cyclopropyl-3-(3-phenoxyphenyl)thiourea
CID 115570462
1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine
CID 116513399
2-cyclopropyl-1-(4-phenoxyphenyl)guanidine
CID 62380155
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668
1-amino-3-(3-chloro-4-fluorophenyl)-2-cyclopropylguanidine
CID 116511301
1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine
CID 116511344
1-amino-3-(3-bromo-4-methoxyphenyl)-2-cyclopropylguanidine
CID 116515381

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine?
The IUPAC name of 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine (CID 116514298) is 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine.
What is the SMILES notation for 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine?
The canonical SMILES for 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine is NN/C(=N\C1CC1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine?
The InChIKey is NQKMYXSLNMKCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-20-16(18-12-9-10-12)19-13-5-4-8-15(11-13)21-14-6-2-1-3-7-14/h1-8,11-12H,9-10,17H2,(H2,18,19,20).
What are the key properties of 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine?
1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine has a molecular weight of 282.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine is sourced from PubChem (CID 116514298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).