benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate

C21H27N7O3 — CID 76621828

IUPACbenzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate
SMILESCCCCCn1c(NN=CCCNC(=O)OCc2ccccc2)nc(=O)c2[nH]cnc21
InChIInChI=1S/C21H27N7O3/c1-2-3-7-13-28-18-17(23-15-24-18)19(29)26-20(28)27-25-12-8-11-22-21(30)31-14-16-9-5-4-6-10-16/h4-6,9-10,12,15H,2-3,7-8,11,13-14H2,1H3,(H,22,30)(H,23,24)(H,26,27,29)
InChIKeyQHZUBMGCPKHUFM-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.02
Rot. Bonds11

About benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate

benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate (PubChem CID 76621828) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate
PubChem CID76621828
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Namebenzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate
SMILESCCCCCn1c(NN=CCCNC(=O)OCc2ccccc2)nc(=O)c2[nH]cnc21
InChIInChI=1S/C21H27N7O3/c1-2-3-7-13-28-18-17(23-15-24-18)19(29)26-20(28)27-25-12-8-11-22-21(30)31-14-16-9-5-4-6-10-16/h4-6,9-10,12,15H,2-3,7-8,11,13-14H2,1H3,(H,22,30)(H,23,24)(H,26,27,29)
InChIKeyQHZUBMGCPKHUFM-UHFFFAOYSA-N
XLogP3.02
TPSA126.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]-1-phenylbutan-2-yl]carbamic acid
CID 66725715
benzyl N-[2-[2,4,6-trioxo-3,5-bis[2-(phenylmethoxycarbonylamino)ethyl]-1,3,5-triazinan-1-yl]ethyl]carbamate
CID 118585539
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 19090857
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
CID 59405128
benzyl N-[2-(triazol-1-yl)ethyl]carbamate
CID 130166648
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
benzyl N-(3-deuteriopropyl)carbamate
CID 173247351
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate?
The IUPAC name of benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate (CID 76621828) is benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate is CCCCCn1c(NN=CCCNC(=O)OCc2ccccc2)nc(=O)c2[nH]cnc21.
What is the InChIKey of benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate?
The InChIKey is QHZUBMGCPKHUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-2-3-7-13-28-18-17(23-15-24-18)19(29)26-20(28)27-25-12-8-11-22-21(30)31-14-16-9-5-4-6-10-16/h4-6,9-10,12,15H,2-3,7-8,11,13-14H2,1H3,(H,22,30)(H,23,24)(H,26,27,29).
What are the key properties of benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate?
benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate has a molecular weight of 425.49 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(6-oxo-3-pentyl-7H-purin-2-yl)hydrazinylidene]propyl]carbamate is sourced from PubChem (CID 76621828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).