1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea

C17H23N5O — CID 5378803

IUPAC1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea
SMILESCC12CN3CCN(CC(C3)/C1=N/NC(=O)Nc1ccccc1)C2
InChIInChI=1S/C17H23N5O/c1-17-11-21-7-8-22(12-17)10-13(9-21)15(17)19-20-16(23)18-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,18,20,23)/b19-15-
InChIKeyALCJFAXWTOICIL-CYVLTUHYSA-N
MW313.40 g/mol
LogP1.43
Rot. Bonds2

About 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea

1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea (PubChem CID 5378803) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea
PubChem CID5378803
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea
SMILESCC12CN3CCN(CC(C3)/C1=N/NC(=O)Nc1ccccc1)C2
InChIInChI=1S/C17H23N5O/c1-17-11-21-7-8-22(12-17)10-13(9-21)15(17)19-20-16(23)18-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,18,20,23)/b19-15-
InChIKeyALCJFAXWTOICIL-CYVLTUHYSA-N
XLogP1.43
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea?
The IUPAC name of 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea (CID 5378803) is 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea.
What is the SMILES notation for 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea?
The canonical SMILES for 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea is CC12CN3CCN(CC(C3)/C1=N/NC(=O)Nc1ccccc1)C2.
What is the InChIKey of 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea?
The InChIKey is ALCJFAXWTOICIL-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-17-11-21-7-8-22(12-17)10-13(9-21)15(17)19-20-16(23)18-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,18,20,23)/b19-15-.
What are the key properties of 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea?
1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea has a molecular weight of 313.40 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea is sourced from PubChem (CID 5378803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).