benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate

C23H28N6O2 — CID 169375009

IUPACbenzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate
SMILESNC1=NC2(CCCCC2)N(c2ccc(CNC(=O)OCc3ccccc3)cc2)C(N)=N1
InChIInChI=1S/C23H28N6O2/c24-20-27-21(25)29(23(28-20)13-5-2-6-14-23)19-11-9-17(10-12-19)15-26-22(30)31-16-18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-16H2,(H,26,30)(H4,24,25,27,28)
InChIKeyRLRUESHWLBYKLJ-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.22
Rot. Bonds5

About benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate

benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate (PubChem CID 169375009) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate
PubChem CID169375009
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Namebenzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate
SMILESNC1=NC2(CCCCC2)N(c2ccc(CNC(=O)OCc3ccccc3)cc2)C(N)=N1
InChIInChI=1S/C23H28N6O2/c24-20-27-21(25)29(23(28-20)13-5-2-6-14-23)19-11-9-17(10-12-19)15-26-22(30)31-16-18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-16H2,(H,26,30)(H4,24,25,27,28)
InChIKeyRLRUESHWLBYKLJ-UHFFFAOYSA-N
XLogP3.22
TPSA118.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)anilino]piperidine-1-carboxylate
CID 169376245
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
5-(4-carbazol-9-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374839
N-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-3-phenylpropanamide
CID 169374580
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
ethyl 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoate
CID 169373608
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
2-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-hydroxyphenyl]acetic acid
CID 169375099
5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374590
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
1-(phenylmethoxycarbonylaminomethyl)cyclopentane-1-carboxylic acid
CID 69223765

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate (CID 169375009) is benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate is NC1=NC2(CCCCC2)N(c2ccc(CNC(=O)OCc3ccccc3)cc2)C(N)=N1.
What is the InChIKey of benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate?
The InChIKey is RLRUESHWLBYKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c24-20-27-21(25)29(23(28-20)13-5-2-6-14-23)19-11-9-17(10-12-19)15-26-22(30)31-16-18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-16H2,(H,26,30)(H4,24,25,27,28).
What are the key properties of benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate?
benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate has a molecular weight of 420.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 169375009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).