1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea

C22H36N8O3 — CID 156758590

IUPAC1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C22H36N8O3/c1-25-21(31)28-19(23)26-12-6-8-14-30-13-7-2-3-9-15-33-18-11-5-4-10-17(18)16-27-20(24)29-22(30)32/h4-5,10-11H,2-3,6-9,12-16H2,1H3,(H3,24,27,29,32)(H4,23,25,26,28,31)
InChIKeyAALRGEOVDQNARX-UHFFFAOYSA-N
MW460.58 g/mol
LogP1.49
Rot. Bonds5

About 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea

1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea (PubChem CID 156758590) has the molecular formula C22H36N8O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea.

Molecular Properties

Compound Name1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea
PubChem CID156758590
Molecular FormulaC22H36N8O3
Molecular Weight460.58 g/mol
Exact Mass460.29
IUPAC Name1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C22H36N8O3/c1-25-21(31)28-19(23)26-12-6-8-14-30-13-7-2-3-9-15-33-18-11-5-4-10-17(18)16-27-20(24)29-22(30)32/h4-5,10-11H,2-3,6-9,12-16H2,1H3,(H3,24,27,29,32)(H4,23,25,26,28,31)
InChIKeyAALRGEOVDQNARX-UHFFFAOYSA-N
XLogP1.49
TPSA159.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea?
The IUPAC name of 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea (CID 156758590) is 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea.
What is the SMILES notation for 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea?
The canonical SMILES for 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea is CNC(=O)N/C(N)=N/CCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O.
What is the InChIKey of 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea?
The InChIKey is AALRGEOVDQNARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N8O3/c1-25-21(31)28-19(23)26-12-6-8-14-30-13-7-2-3-9-15-33-18-11-5-4-10-17(18)16-27-20(24)29-22(30)32/h4-5,10-11H,2-3,6-9,12-16H2,1H3,(H3,24,27,29,32)(H4,23,25,26,28,31).
What are the key properties of 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea?
1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea has a molecular weight of 460.58 g/mol, XLogP of 1.49, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[4-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)butyl]carbamimidoyl]-3-methylurea is sourced from PubChem (CID 156758590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).