1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride

C19H22Cl2N6O — CID 21388

IUPAC1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIInChI=1S/C19H20N6O.2ClH/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;;/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*1H
InChIKeyMLRXMTYSQKIKAK-UHFFFAOYSA-N
MW421.33 g/mol
LogP2.87
Rot. Bonds4

About 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride

1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride (PubChem CID 21388) has the molecular formula C19H22Cl2N6O and a molecular weight of 421.33 g/mol. Its IUPAC name is 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride.

Molecular Properties

Compound Name1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride
PubChem CID21388
Molecular FormulaC19H22Cl2N6O
Molecular Weight421.33 g/mol
Exact Mass420.12
IUPAC Name1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride
SMILESCl.Cl.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIInChI=1S/C19H20N6O.2ClH/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;;/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*1H
InChIKeyMLRXMTYSQKIKAK-UHFFFAOYSA-N
XLogP2.87
TPSA89.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride?
The IUPAC name of 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride (CID 21388) is 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride.
What is the SMILES notation for 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride?
The canonical SMILES for 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride is Cl.Cl.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1.
What is the InChIKey of 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride?
The InChIKey is MLRXMTYSQKIKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O.2ClH/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;;/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*1H.
What are the key properties of 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride?
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride has a molecular weight of 421.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;dihydrochloride is sourced from PubChem (CID 21388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).