tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate

C24H36ClN7O3 — CID 11627558

IUPACtert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate
SMILESCOc1ccc(Nc2nc(NCCNC(=O)OC(C)(C)C)nc(NC3CCCCCC3)n2)cc1Cl
InChIInChI=1S/C24H36ClN7O3/c1-24(2,3)35-23(33)27-14-13-26-20-30-21(28-16-9-7-5-6-8-10-16)32-22(31-20)29-17-11-12-19(34-4)18(25)15-17/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,27,33)(H3,26,28,29,30,31,32)
InChIKeyOZKNPPRRLHMZIA-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.35
Rot. Bonds9

About tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate (PubChem CID 11627558) has the molecular formula C24H36ClN7O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate
PubChem CID11627558
Molecular FormulaC24H36ClN7O3
Molecular Weight506.05 g/mol
Exact Mass505.26
IUPAC Nametert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate
SMILESCOc1ccc(Nc2nc(NCCNC(=O)OC(C)(C)C)nc(NC3CCCCCC3)n2)cc1Cl
InChIInChI=1S/C24H36ClN7O3/c1-24(2,3)35-23(33)27-14-13-26-20-30-21(28-16-9-7-5-6-8-10-16)32-22(31-20)29-17-11-12-19(34-4)18(25)15-17/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,27,33)(H3,26,28,29,30,31,32)
InChIKeyOZKNPPRRLHMZIA-UHFFFAOYSA-N
XLogP5.35
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 975799
(3-Chloro-4-methoxy-phenyl)-(4,6-diethoxy-[1,3,5]triazin-2-yl)-amine
CID 1089220
N-(3-chloro-4-methoxyphenyl)-4-ethoxy-6-[4-(4-methoxyphenyl)-1-piperazinyl]-1,3,5-triazin-2-amine
CID 2901943
N-(3-chloro-4-methoxyphenyl)-4,6-di(pyrrolidin-1-yl)-1,3,5-triazin-2-amine
CID 7424261
Dosamix
CID 119486
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-[2-(2-fluorophenoxy)ethoxy]-1,3,5-triazine-2,4-diamine
CID 11569627
N2-(3-chloro-4-methoxyphenyl)-N4-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-4,2-diamine
CID 11597748
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 58787027
4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorocyclohexyl)oxy-1,3,5-triazine-2,4-diamine
CID 60117629
2-N-(3-chloro-4-methoxyphenyl)-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
CID 60117630
2-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-(2-fluorophenoxy)-1,3,5-triazine-2,4-diamine
CID 69208409
4-N-[3-chloro-4-(trifluoromethoxy)phenyl]-6-N-(cyclohexylmethyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
CID 69209886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate (CID 11627558) is tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate is COc1ccc(Nc2nc(NCCNC(=O)OC(C)(C)C)nc(NC3CCCCCC3)n2)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate?
The InChIKey is OZKNPPRRLHMZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN7O3/c1-24(2,3)35-23(33)27-14-13-26-20-30-21(28-16-9-7-5-6-8-10-16)32-22(31-20)29-17-11-12-19(34-4)18(25)15-17/h11-12,15-16H,5-10,13-14H2,1-4H3,(H,27,33)(H3,26,28,29,30,31,32).
What are the key properties of tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate has a molecular weight of 506.05 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(3-chloro-4-methoxyanilino)-6-(cycloheptylamino)-1,3,5-triazin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 11627558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).