[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea

C21H27N3O3 — CID 3572601

IUPAC[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
SMILESCCC(C)c1ccc(OCCCOc2ccccc2C=NNC(N)=O)cc1
InChIInChI=1S/C21H27N3O3/c1-3-16(2)17-9-11-19(12-10-17)26-13-6-14-27-20-8-5-4-7-18(20)15-23-24-21(22)25/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H3,22,24,25)
InChIKeyARQADEGSZFWIKM-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.05
Rot. Bonds10

About [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea

[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea (PubChem CID 3572601) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
PubChem CID3572601
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
SMILESCCC(C)c1ccc(OCCCOc2ccccc2C=NNC(N)=O)cc1
InChIInChI=1S/C21H27N3O3/c1-3-16(2)17-9-11-19(12-10-17)26-13-6-14-27-20-8-5-4-7-18(20)15-23-24-21(22)25/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H3,22,24,25)
InChIKeyARQADEGSZFWIKM-UHFFFAOYSA-N
XLogP4.05
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.05
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'}

Analyze [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea with MolForge

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Related Compounds

[[2-[3-(dimethylamino)propoxy]phenyl]methylideneamino]urea
CID 168532584
N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide
CID 4039313
2-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]benzaldehyde
CID 2231461
[(Z)-(2,4-dipropoxyphenyl)methylideneamino]urea
CID 7681958
[(Z)-[2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 6054601
N-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 4004160
(4-butan-2-ylphenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012070
N-[(E)-(2-ethoxyphenyl)methylideneamino]-2-methylpropanamide
CID 94833649
[[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea
CID 168532054
methyl N-[(E)-[2-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 25251887
2-(4-butoxyphenoxy)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6265120
2-(4-butoxyphenoxy)-N-[(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5081383

Frequently Asked Questions

What is the IUPAC name of [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea?
The IUPAC name of [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea (CID 3572601) is [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea?
The canonical SMILES for [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea is CCC(C)c1ccc(OCCCOc2ccccc2C=NNC(N)=O)cc1.
What is the InChIKey of [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea?
The InChIKey is ARQADEGSZFWIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-16(2)17-9-11-19(12-10-17)26-13-6-14-27-20-8-5-4-7-18(20)15-23-24-21(22)25/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3,(H3,22,24,25).
What are the key properties of [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea?
[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea has a molecular weight of 369.47 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 3572601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).