1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine

C27H45N7O2 — CID 72946485

IUPAC1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine
SMILESC/C=C/C/N=C(\N)NCCCCCCCCN1CCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C27H45N7O2/c1-2-3-17-30-25(28)31-18-11-6-4-5-7-12-19-34-20-13-8-14-21-36-24-16-10-9-15-23(24)22-32-26(29)33-27(34)35/h2-3,9-10,15-16H,4-8,11-14,17-22H2,1H3,(H3,28,30,31)(H3,29,32,33,35)/b3-2+
InChIKeyPAYJAGNGYSMLIG-NSCUHMNNSA-N
MW499.70 g/mol
LogP3.90
Rot. Bonds11

About 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine

1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine (PubChem CID 72946485) has the molecular formula C27H45N7O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine.

Molecular Properties

Compound Name1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine
PubChem CID72946485
Molecular FormulaC27H45N7O2
Molecular Weight499.70 g/mol
Exact Mass499.36
IUPAC Name1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine
SMILESC/C=C/C/N=C(\N)NCCCCCCCCN1CCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C27H45N7O2/c1-2-3-17-30-25(28)31-18-11-6-4-5-7-12-19-34-20-13-8-14-21-36-24-16-10-9-15-23(24)22-32-26(29)33-27(34)35/h2-3,9-10,15-16H,4-8,11-14,17-22H2,1H3,(H3,28,30,31)(H3,29,32,33,35)/b3-2+
InChIKeyPAYJAGNGYSMLIG-NSCUHMNNSA-N
XLogP3.90
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine with MolForge

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Related Compounds

2-[2-[[1-Benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677466
N-[[(2-ethoxybenzyl)amino](imino)methyl]-N''-methylurea
CID 9878197
1-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-3-methylurea
CID 137633856
1-(2-(1-(4-Methoxybenzyl)-5-(4-methoxyphenethyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950138
1-(2-(5-Benzyl-1-(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950302
methyl N-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-imidazol-2-yl]carbamate
CID 22756528
1-(2-(1-(4-Methoxybenzyl)-4,6-dioxo-5-phenethyl-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950304
1-(2-(5-Butyl-1-(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950479
3,5-dimethyl-4-(4-undecoxyphenyl)-1H-imidazol-2-one
CID 44455376
4-(4-decoxyphenyl)-3,5-dimethyl-1H-imidazol-2-one
CID 44455395
1-(2-(5-(4-Methoxybenzyl)-1-((4-methoxycyclohexyl)methyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45270642
1-[(2-Ethoxyphenyl)methyl]-3-ethylurea
CID 23736588

Frequently Asked Questions

What is the IUPAC name of 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
The IUPAC name of 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine (CID 72946485) is 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine.
What is the SMILES notation for 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
The canonical SMILES for 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine is C/C=C/C/N=C(\N)NCCCCCCCCN1CCCCCOc2ccccc2C/N=C(/N)NC1=O.
What is the InChIKey of 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
The InChIKey is PAYJAGNGYSMLIG-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H45N7O2/c1-2-3-17-30-25(28)31-18-11-6-4-5-7-12-19-34-20-13-8-14-21-36-24-16-10-9-15-23(24)22-32-26(29)33-27(34)35/h2-3,9-10,15-16H,4-8,11-14,17-22H2,1H3,(H3,28,30,31)(H3,29,32,33,35)/b3-2+.
What are the key properties of 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine?
1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine has a molecular weight of 499.70 g/mol, XLogP of 3.90, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(11-amino-9-oxo-2-oxa-8,10,12-triazabicyclo[12.4.0]octadeca-1(18),11,14,16-tetraen-8-yl)octyl]-2-[(E)-but-2-enyl]guanidine is sourced from PubChem (CID 72946485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).