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

C15H26IN5O — CID 111067241

IUPAC1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(NC(=O)NC(C)C)cc1.I
InChIInChI=1S/C15H25N5O.HI/c1-4-9-17-14(16)18-10-12-5-7-13(8-6-12)20-15(21)19-11(2)3;/h5-8,11H,4,9-10H2,1-3H3,(H3,16,17,18)(H2,19,20,21);1H
InChIKeyIMGXJZVBJJYBMD-UHFFFAOYSA-N
MW419.31 g/mol
LogP2.65
Rot. Bonds6

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

1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111067241) has the molecular formula C15H26IN5O and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID111067241
Molecular FormulaC15H26IN5O
Molecular Weight419.31 g/mol
Exact Mass419.12
IUPAC Name1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESCCCN/C(N)=N/Cc1ccc(NC(=O)NC(C)C)cc1.I
InChIInChI=1S/C15H25N5O.HI/c1-4-9-17-14(16)18-10-12-5-7-13(8-6-12)20-15(21)19-11(2)3;/h5-8,11H,4,9-10H2,1-3H3,(H3,16,17,18)(H2,19,20,21);1H
InChIKeyIMGXJZVBJJYBMD-UHFFFAOYSA-N
XLogP2.65
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067290
1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110915490
1-[4-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067251
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
N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040426
1-[4-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067284
1-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067285
4-[[[amino(propylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048363
1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111159827
1-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111599087
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111067241) is 1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is CCCN/C(N)=N/Cc1ccc(NC(=O)NC(C)C)cc1.I.
What is the InChIKey of 1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is IMGXJZVBJJYBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O.HI/c1-4-9-17-14(16)18-10-12-5-7-13(8-6-12)20-15(21)19-11(2)3;/h5-8,11H,4,9-10H2,1-3H3,(H3,16,17,18)(H2,19,20,21);1H.
What are the key properties of 1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111067241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).