1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea

C24H34N4O2 — CID 90192776

IUPAC1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea
SMILESCCCCCc1cccc(C(C)=NOCc2c(C)cccc2NC(=O)N(C)NC)c1
InChIInChI=1S/C24H34N4O2/c1-6-7-8-12-20-13-10-14-21(16-20)19(3)27-30-17-22-18(2)11-9-15-23(22)26-24(29)28(5)25-4/h9-11,13-16,25H,6-8,12,17H2,1-5H3,(H,26,29)
InChIKeyDVALRXIPQVJNOK-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.27
Rot. Bonds10

About 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea

1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea (PubChem CID 90192776) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea
PubChem CID90192776
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea
SMILESCCCCCc1cccc(C(C)=NOCc2c(C)cccc2NC(=O)N(C)NC)c1
InChIInChI=1S/C24H34N4O2/c1-6-7-8-12-20-13-10-14-21(16-20)19(3)27-30-17-22-18(2)11-9-15-23(22)26-24(29)28(5)25-4/h9-11,13-16,25H,6-8,12,17H2,1-5H3,(H,26,29)
InChIKeyDVALRXIPQVJNOK-UHFFFAOYSA-N
XLogP5.27
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea?
The IUPAC name of 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea (CID 90192776) is 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea.
What is the SMILES notation for 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea?
The canonical SMILES for 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea is CCCCCc1cccc(C(C)=NOCc2c(C)cccc2NC(=O)N(C)NC)c1.
What is the InChIKey of 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea?
The InChIKey is DVALRXIPQVJNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-6-7-8-12-20-13-10-14-21(16-20)19(3)27-30-17-22-18(2)11-9-15-23(22)26-24(29)28(5)25-4/h9-11,13-16,25H,6-8,12,17H2,1-5H3,(H,26,29).
What are the key properties of 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea?
1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea has a molecular weight of 410.56 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(methylamino)-3-[3-methyl-2-[[1-(3-pentylphenyl)ethylideneamino]oxymethyl]phenyl]urea is sourced from PubChem (CID 90192776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).