1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea

C21H26N4O3 — CID 5332460

IUPAC1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
SMILESCCCOc1ccccc1/C=N/NC(=O)N/N=C/c1ccccc1OCCC
InChIInChI=1S/C21H26N4O3/c1-3-13-27-19-11-7-5-9-17(19)15-22-24-21(26)25-23-16-18-10-6-8-12-20(18)28-14-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,24,25,26)/b22-15+,23-16+
InChIKeyYIFNYOKAFARUGS-QAOSGDJLSA-N
MW382.46 g/mol
LogP3.93
Rot. Bonds10

About 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea

1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea (PubChem CID 5332460) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
PubChem CID5332460
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
SMILESCCCOc1ccccc1/C=N/NC(=O)N/N=C/c1ccccc1OCCC
InChIInChI=1S/C21H26N4O3/c1-3-13-27-19-11-7-5-9-17(19)15-22-24-21(26)25-23-16-18-10-6-8-12-20(18)28-14-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,24,25,26)/b22-15+,23-16+
InChIKeyYIFNYOKAFARUGS-QAOSGDJLSA-N
XLogP3.93
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[(2-propoxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 24819076
4-methyl-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 5131862
4-hydroxy-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 4300474
N-[(2-ethoxyphenyl)methylideneamino]-2-propoxybenzamide
CID 4931430
2-(2-methoxyphenoxy)-N-[(E)-(2-propoxyphenyl)methylideneamino]acetamide
CID 6872121
N-[(2R)-butan-2-yl]-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988811
(2S)-2-methoxy-2-phenyl-N-[(Z)-(2-propoxyphenyl)methylideneamino]acetamide
CID 7034098
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
N-(2-ethoxyphenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988821
N-(4-ethylphenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988796
N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]-2-propoxybenzamide
CID 54788819
N-(2,6-diethylphenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988802

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea (CID 5332460) is 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea is CCCOc1ccccc1/C=N/NC(=O)N/N=C/c1ccccc1OCCC.
What is the InChIKey of 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea?
The InChIKey is YIFNYOKAFARUGS-QAOSGDJLSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-13-27-19-11-7-5-9-17(19)15-22-24-21(26)25-23-16-18-10-6-8-12-20(18)28-14-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,24,25,26)/b22-15+,23-16+.
What are the key properties of 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea?
1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea has a molecular weight of 382.46 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 5332460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).