1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea

C13H22N6O2 — CID 174941212

IUPAC1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(NC(=O)NC)cc(C(C)C(N)N)c1
InChIInChI=1S/C13H22N6O2/c1-7(11(14)15)8-4-9(18-12(20)16-2)6-10(5-8)19-13(21)17-3/h4-7,11H,14-15H2,1-3H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyOZIVHEWJGHDPPH-UHFFFAOYSA-N
MW294.36 g/mol
LogP0.54
Rot. Bonds4

About 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea

1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea (PubChem CID 174941212) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea
PubChem CID174941212
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea
SMILESCNC(=O)Nc1cc(NC(=O)NC)cc(C(C)C(N)N)c1
InChIInChI=1S/C13H22N6O2/c1-7(11(14)15)8-4-9(18-12(20)16-2)6-10(5-8)19-13(21)17-3/h4-7,11H,14-15H2,1-3H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyOZIVHEWJGHDPPH-UHFFFAOYSA-N
XLogP0.54
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.36
LogP ≤ 50.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea?
The IUPAC name of 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea (CID 174941212) is 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea.
What is the SMILES notation for 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea?
The canonical SMILES for 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea is CNC(=O)Nc1cc(NC(=O)NC)cc(C(C)C(N)N)c1.
What is the InChIKey of 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea?
The InChIKey is OZIVHEWJGHDPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-7(11(14)15)8-4-9(18-12(20)16-2)6-10(5-8)19-13(21)17-3/h4-7,11H,14-15H2,1-3H3,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea?
1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea has a molecular weight of 294.36 g/mol, XLogP of 0.54, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-diaminopropan-2-yl)-5-(methylcarbamoylamino)phenyl]-3-methylurea is sourced from PubChem (CID 174941212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).