1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one

C18H25N5O — CID 118464426

IUPAC1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C18H25N5O/c1-2-7-15(24)13-8-6-9-14(12-13)20-17-21-16(19)22-18(23-17)10-4-3-5-11-18/h6,8-9,12H,2-5,7,10-11H2,1H3,(H4,19,20,21,22,23)
InChIKeyKLNQRDTZTYDDCI-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.02
Rot. Bonds4

About 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one

1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one (PubChem CID 118464426) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one
PubChem CID118464426
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one
SMILESCCCC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C18H25N5O/c1-2-7-15(24)13-8-6-9-14(12-13)20-17-21-16(19)22-18(23-17)10-4-3-5-11-18/h6,8-9,12H,2-5,7,10-11H2,1H3,(H4,19,20,21,22,23)
InChIKeyKLNQRDTZTYDDCI-UHFFFAOYSA-N
XLogP3.02
TPSA91.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one?
The IUPAC name of 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one (CID 118464426) is 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one.
What is the SMILES notation for 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one?
The canonical SMILES for 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one is CCCC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1.
What is the InChIKey of 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one?
The InChIKey is KLNQRDTZTYDDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O/c1-2-7-15(24)13-8-6-9-14(12-13)20-17-21-16(19)22-18(23-17)10-4-3-5-11-18/h6,8-9,12H,2-5,7,10-11H2,1H3,(H4,19,20,21,22,23).
What are the key properties of 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one?
1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one has a molecular weight of 327.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenyl]butan-1-one is sourced from PubChem (CID 118464426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).