1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C24H28IN5O2 — CID 111599087

IUPAC1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCC(C)NC(=O)Nc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cc1.I
InChIInChI=1S/C24H27N5O2.HI/c1-17(2)27-24(30)29-19-13-11-18(12-14-19)16-26-23(25)28-20-7-6-10-22(15-20)31-21-8-4-3-5-9-21;/h3-15,17H,16H2,1-2H3,(H3,25,26,28)(H2,27,29,30);1H
InChIKeyYHTQNSZPMBEQCY-UHFFFAOYSA-N
MW545.43 g/mol
LogP5.55
Rot. Bonds7

About 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111599087) has the molecular formula C24H28IN5O2 and a molecular weight of 545.43 g/mol. Its IUPAC name is 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID111599087
Molecular FormulaC24H28IN5O2
Molecular Weight545.43 g/mol
Exact Mass545.13
IUPAC Name1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCC(C)NC(=O)Nc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cc1.I
InChIInChI=1S/C24H27N5O2.HI/c1-17(2)27-24(30)29-19-13-11-18(12-14-19)16-26-23(25)28-20-7-6-10-22(15-20)31-21-8-4-3-5-9-21;/h3-15,17H,16H2,1-2H3,(H3,25,26,28)(H2,27,29,30);1H
InChIKeyYHTQNSZPMBEQCY-UHFFFAOYSA-N
XLogP5.55
TPSA100.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110915490
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
CID 111599050
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
1-(4-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine
CID 111063266
1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111598509
2-[(1-methylpyrrol-3-yl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111721760
2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801782
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111599087) is 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CC(C)NC(=O)Nc1ccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)cc1.I.
What is the InChIKey of 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is YHTQNSZPMBEQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.HI/c1-17(2)27-24(30)29-19-13-11-18(12-14-19)16-26-23(25)28-20-7-6-10-22(15-20)31-21-8-4-3-5-9-21;/h3-15,17H,16H2,1-2H3,(H3,25,26,28)(H2,27,29,30);1H.
What are the key properties of 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 545.43 g/mol, XLogP of 5.55, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111599087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).