propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate

C18H25N5O2 — CID 118464428

IUPACpropyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate
SMILESCCCOC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C18H25N5O2/c1-2-11-25-15(24)13-7-6-8-14(12-13)20-17-21-16(19)22-18(23-17)9-4-3-5-10-18/h6-8,12H,2-5,9-11H2,1H3,(H4,19,20,21,22,23)
InChIKeyQFWZEIFNBMFODA-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.60
Rot. Bonds4

About propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate

propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate (PubChem CID 118464428) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate
PubChem CID118464428
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Namepropyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate
SMILESCCCOC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C18H25N5O2/c1-2-11-25-15(24)13-7-6-8-14(12-13)20-17-21-16(19)22-18(23-17)9-4-3-5-10-18/h6-8,12H,2-5,9-11H2,1H3,(H4,19,20,21,22,23)
InChIKeyQFWZEIFNBMFODA-UHFFFAOYSA-N
XLogP2.60
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate?
The IUPAC name of propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate (CID 118464428) is propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate.
What is the SMILES notation for propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate?
The canonical SMILES for propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate is CCCOC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1.
What is the InChIKey of propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate?
The InChIKey is QFWZEIFNBMFODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-2-11-25-15(24)13-7-6-8-14(12-13)20-17-21-16(19)22-18(23-17)9-4-3-5-10-18/h6-8,12H,2-5,9-11H2,1H3,(H4,19,20,21,22,23).
What are the key properties of propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate?
propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate has a molecular weight of 343.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]benzoate is sourced from PubChem (CID 118464428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).