3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide

C18H26N6O — CID 169374241

IUPAC3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C18H26N6O/c1-3-21-15(25)13-8-7-12(2)14(11-13)24-17(20)22-16(19)23-18(24)9-5-4-6-10-18/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,25)(H4,19,20,22,23)
InChIKeyMDWNBHMNLCNWOI-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.85
Rot. Bonds3

About 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide (PubChem CID 169374241) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide.

Molecular Properties

Compound Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide
PubChem CID169374241
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C18H26N6O/c1-3-21-15(25)13-8-7-12(2)14(11-13)24-17(20)22-16(19)23-18(24)9-5-4-6-10-18/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,25)(H4,19,20,22,23)
InChIKeyMDWNBHMNLCNWOI-UHFFFAOYSA-N
XLogP1.85
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzamide
CID 169374961
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169378317
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(3,4-dimethylphenyl)benzamide
CID 169374546
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoate
CID 169373670
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253
5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
CID 169374632
N-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-4-methylbenzamide
CID 169375303
methyl 5-bromo-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylbenzoate
CID 169377785
methyl 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-ethylbenzoate
CID 141478019
1-[3-acetyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]ethanone
CID 169376461

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide?
The IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide (CID 169374241) is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide.
What is the SMILES notation for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide?
The canonical SMILES for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide is CCNC(=O)c1ccc(C)c(N2C(N)=NC(N)=NC23CCCCC3)c1.
What is the InChIKey of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide?
The InChIKey is MDWNBHMNLCNWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-3-21-15(25)13-8-7-12(2)14(11-13)24-17(20)22-16(19)23-18(24)9-5-4-6-10-18/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,25)(H4,19,20,22,23).
What are the key properties of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide?
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide has a molecular weight of 342.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-ethyl-4-methylbenzamide is sourced from PubChem (CID 169374241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).