1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

C22H31N5O2 — CID 111006039

IUPAC1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCOc1ccccc1
InChIInChI=1S/C22H31N5O2/c1-4-23-21(24-14-15-29-20-8-6-5-7-9-20)25-16-18-10-12-19(13-11-18)27-22(28)26-17(2)3/h5-13,17H,4,14-16H2,1-3H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyZUAIMQKWMGYEHX-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.35
Rot. Bonds9

About 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111006039) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111006039
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCOc1ccccc1
InChIInChI=1S/C22H31N5O2/c1-4-23-21(24-14-15-29-20-8-6-5-7-9-20)25-16-18-10-12-19(13-11-18)27-22(28)26-17(2)3/h5-13,17H,4,14-16H2,1-3H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyZUAIMQKWMGYEHX-UHFFFAOYSA-N
XLogP3.35
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693
1-[4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111192459
1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110970143
1-[4-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111175240
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006219
N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110954521
1-[4-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110958589
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111006003
4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873769
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-phenoxypropyl)guanidine
CID 111417587

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111006039) is 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCOc1ccccc1.
What is the InChIKey of 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is ZUAIMQKWMGYEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-4-23-21(24-14-15-29-20-8-6-5-7-9-20)25-16-18-10-12-19(13-11-18)27-22(28)26-17(2)3/h5-13,17H,4,14-16H2,1-3H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 397.52 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111006039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).