1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea

C18H19N5O2 — CID 19066018

IUPAC1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
SMILESCCCCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C18H19N5O2/c1-2-3-6-20-18(25)21-12-4-5-13-11(9-12)10-14-15(13)22-17(24)16-19-7-8-23(14)16/h4-5,7-9H,2-3,6,10H2,1H3,(H,22,24)(H2,20,21,25)
InChIKeyVLXHVJCHJOMVRV-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.52
Rot. Bonds4

About 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea

1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea (PubChem CID 19066018) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
PubChem CID19066018
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
SMILESCCCCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C18H19N5O2/c1-2-3-6-20-18(25)21-12-4-5-13-11(9-12)10-14-15(13)22-17(24)16-19-7-8-23(14)16/h4-5,7-9H,2-3,6,10H2,1H3,(H,22,24)(H2,20,21,25)
InChIKeyVLXHVJCHJOMVRV-UHFFFAOYSA-N
XLogP2.52
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea with MolForge

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Related Compounds

1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 19065994
1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate
CID 19066048
2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)acetamide
CID 18790622
13-(2-aminoethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
CID 139793070
1-butyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17267646
1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901957
1-[3-(2-ethylimidazol-1-yl)propyl]-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]urea
CID 125179364
1-dodecyl-3-(1H-inden-5-yl)urea
CID 161336230
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-(1H-indol-6-yl)-3-pentylurea
CID 155412349
ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate
CID 70202457

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
The IUPAC name of 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea (CID 19066018) is 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea.
What is the SMILES notation for 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
The canonical SMILES for 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea is CCCCNC(=O)Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
The InChIKey is VLXHVJCHJOMVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-2-3-6-20-18(25)21-12-4-5-13-11(9-12)10-14-15(13)22-17(24)16-19-7-8-23(14)16/h4-5,7-9H,2-3,6,10H2,1H3,(H,22,24)(H2,20,21,25).
What are the key properties of 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea?
1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea has a molecular weight of 337.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea is sourced from PubChem (CID 19066018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).