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

C17H24N6O — CID 118464427

IUPAC3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C17H24N6O/c1-2-19-14(24)12-7-6-8-13(11-12)20-16-21-15(18)22-17(23-16)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H,19,24)(H4,18,20,21,22,23)
InChIKeyMWRXFEODZOVBTP-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.78
Rot. Bonds3

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

3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide (PubChem CID 118464427) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide
PubChem CID118464427
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1
InChIInChI=1S/C17H24N6O/c1-2-19-14(24)12-7-6-8-13(11-12)20-16-21-15(18)22-17(23-16)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H,19,24)(H4,18,20,21,22,23)
InChIKeyMWRXFEODZOVBTP-UHFFFAOYSA-N
XLogP1.78
TPSA103.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide?
The IUPAC name of 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide (CID 118464427) is 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide.
What is the SMILES notation for 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide?
The canonical SMILES for 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide is CCNC(=O)c1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1.
What is the InChIKey of 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide?
The InChIKey is MWRXFEODZOVBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-2-19-14(24)12-7-6-8-13(11-12)20-16-21-15(18)22-17(23-16)9-4-3-5-10-17/h6-8,11H,2-5,9-10H2,1H3,(H,19,24)(H4,18,20,21,22,23).
What are the key properties of 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide?
3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide has a molecular weight of 328.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]-N-ethylbenzamide is sourced from PubChem (CID 118464427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).