3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea

C24H29N5O2 — CID 144635535

IUPAC3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(C2CC2)c1CON=C(C)c1cccc2c1CCCC2
InChIInChI=1S/C24H29N5O2/c1-16(19-10-5-8-17-7-3-4-9-20(17)19)27-31-15-22-21(18-13-14-18)11-6-12-23(22)26-24(30)29(2)28-25/h5-6,8,10-12,18,25H,3-4,7,9,13-15H2,1-2H3,(H,26,30)/b27-16?,28-25+
InChIKeyVUGDSLAWBXJKHK-CFFORMKJSA-N
MW419.53 g/mol
LogP5.79
Rot. Bonds7

About 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea

3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea (PubChem CID 144635535) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea.

Molecular Properties

Compound Name3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea
PubChem CID144635535
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea
SMILES[H]/N=N/N(C)C(=O)Nc1cccc(C2CC2)c1CON=C(C)c1cccc2c1CCCC2
InChIInChI=1S/C24H29N5O2/c1-16(19-10-5-8-17-7-3-4-9-20(17)19)27-31-15-22-21(18-13-14-18)11-6-12-23(22)26-24(30)29(2)28-25/h5-6,8,10-12,18,25H,3-4,7,9,13-15H2,1-2H3,(H,26,30)/b27-16?,28-25+
InChIKeyVUGDSLAWBXJKHK-CFFORMKJSA-N
XLogP5.79
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea?
The IUPAC name of 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea (CID 144635535) is 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea.
What is the SMILES notation for 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea?
The canonical SMILES for 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea is [H]/N=N/N(C)C(=O)Nc1cccc(C2CC2)c1CON=C(C)c1cccc2c1CCCC2.
What is the InChIKey of 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea?
The InChIKey is VUGDSLAWBXJKHK-CFFORMKJSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16(19-10-5-8-17-7-3-4-9-20(17)19)27-31-15-22-21(18-13-14-18)11-6-12-23(22)26-24(30)29(2)28-25/h5-6,8,10-12,18,25H,3-4,7,9,13-15H2,1-2H3,(H,26,30)/b27-16?,28-25+.
What are the key properties of 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea?
3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea has a molecular weight of 419.53 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclopropyl-2-[[1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethylideneamino]oxymethyl]phenyl]-1-diazenyl-1-methylurea is sourced from PubChem (CID 144635535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).