1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea

C17H22N4O — CID 87311391

IUPAC1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea
SMILESN#CN(C(N)=O)c1ccc2c(c1)CCC(N1CCCC1)CC2
InChIInChI=1S/C17H22N4O/c18-12-21(17(19)22)16-8-4-13-3-6-15(7-5-14(13)11-16)20-9-1-2-10-20/h4,8,11,15H,1-3,5-7,9-10H2,(H2,19,22)
InChIKeyAGFIXBNYTMPRDH-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.40
Rot. Bonds2

About 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea

1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea (PubChem CID 87311391) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea.

Molecular Properties

Compound Name1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea
PubChem CID87311391
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea
SMILESN#CN(C(N)=O)c1ccc2c(c1)CCC(N1CCCC1)CC2
InChIInChI=1S/C17H22N4O/c18-12-21(17(19)22)16-8-4-13-3-6-15(7-5-14(13)11-16)20-9-1-2-10-20/h4,8,11,15H,1-3,5-7,9-10H2,(H2,19,22)
InChIKeyAGFIXBNYTMPRDH-UHFFFAOYSA-N
XLogP2.40
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea?
The IUPAC name of 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea (CID 87311391) is 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea.
What is the SMILES notation for 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea?
The canonical SMILES for 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea is N#CN(C(N)=O)c1ccc2c(c1)CCC(N1CCCC1)CC2.
What is the InChIKey of 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea?
The InChIKey is AGFIXBNYTMPRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c18-12-21(17(19)22)16-8-4-13-3-6-15(7-5-14(13)11-16)20-9-1-2-10-20/h4,8,11,15H,1-3,5-7,9-10H2,(H2,19,22).
What are the key properties of 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea?
1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea has a molecular weight of 298.39 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)urea is sourced from PubChem (CID 87311391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).