1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

C16H25N5O — CID 111067290

IUPAC1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC=C(C)CN/C(N)=N/Cc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C16H25N5O/c1-11(2)9-18-15(17)19-10-13-5-7-14(8-6-13)21-16(22)20-12(3)4/h5-8,12H,1,9-10H2,2-4H3,(H3,17,18,19)(H2,20,21,22)
InChIKeyXUSYKEMPQKEBPJ-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.20
Rot. Bonds6

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

1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111067290) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111067290
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESC=C(C)CN/C(N)=N/Cc1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C16H25N5O/c1-11(2)9-18-15(17)19-10-13-5-7-14(8-6-13)21-16(22)20-12(3)4/h5-8,12H,1,9-10H2,2-4H3,(H3,17,18,19)(H2,20,21,22)
InChIKeyXUSYKEMPQKEBPJ-UHFFFAOYSA-N
XLogP2.20
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.20
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040496
1-[4-[[[amino(propylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067241
1-[4-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110915490
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]butanamide
CID 111061551
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-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111067284
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111048439
4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048537
ethyl 4-[[N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067270
1-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067285
1-(2-methylprop-2-enyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 54731320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111067290) is 1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is C=C(C)CN/C(N)=N/Cc1ccc(NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is XUSYKEMPQKEBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-11(2)9-18-15(17)19-10-13-5-7-14(8-6-13)21-16(22)20-12(3)4/h5-8,12H,1,9-10H2,2-4H3,(H3,17,18,19)(H2,20,21,22).
What are the key properties of 1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 303.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111067290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).