1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride

C17H21ClN6O — CID 44531015

IUPAC1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride
SMILESC/N=C(\N)c1ccc(NC(=O)Nc2ccc(/C(N)=N/C)cc2)cc1.Cl
InChIInChI=1S/C17H20N6O.ClH/c1-20-15(18)11-3-7-13(8-4-11)22-17(24)23-14-9-5-12(6-10-14)16(19)21-2;/h3-10H,1-2H3,(H2,18,20)(H2,19,21)(H2,22,23,24);1H
InChIKeyQOPMAFWTNIIHDU-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.42
Rot. Bonds4

About 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride

1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride (PubChem CID 44531015) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride
PubChem CID44531015
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride
SMILESC/N=C(\N)c1ccc(NC(=O)Nc2ccc(/C(N)=N/C)cc2)cc1.Cl
InChIInChI=1S/C17H20N6O.ClH/c1-20-15(18)11-3-7-13(8-4-11)22-17(24)23-14-9-5-12(6-10-14)16(19)21-2;/h3-10H,1-2H3,(H2,18,20)(H2,19,21)(H2,22,23,24);1H
InChIKeyQOPMAFWTNIIHDU-UHFFFAOYSA-N
XLogP2.42
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride?
The IUPAC name of 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride (CID 44531015) is 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride.
What is the SMILES notation for 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride?
The canonical SMILES for 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride is C/N=C(\N)c1ccc(NC(=O)Nc2ccc(/C(N)=N/C)cc2)cc1.Cl.
What is the InChIKey of 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride?
The InChIKey is QOPMAFWTNIIHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O.ClH/c1-20-15(18)11-3-7-13(8-4-11)22-17(24)23-14-9-5-12(6-10-14)16(19)21-2;/h3-10H,1-2H3,(H2,18,20)(H2,19,21)(H2,22,23,24);1H.
What are the key properties of 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride?
1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride has a molecular weight of 360.85 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(N'-methylcarbamimidoyl)phenyl]urea;hydrochloride is sourced from PubChem (CID 44531015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).