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

C38H40N12O2 — CID 20563379

IUPAC1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIInChI=1S/2C19H20N6O/c2*26-19(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/h2*1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKeyVUENXHAYBSMDMS-UHFFFAOYSA-N
MW696.82 g/mol
LogP4.06
Rot. Bonds8

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

1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea (PubChem CID 20563379) has the molecular formula C38H40N12O2 and a molecular weight of 696.82 g/mol. Its IUPAC name is 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
PubChem CID20563379
Molecular FormulaC38H40N12O2
Molecular Weight696.82 g/mol
Exact Mass696.34
IUPAC Name1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
InChIInChI=1S/2C19H20N6O/c2*26-19(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/h2*1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKeyVUENXHAYBSMDMS-UHFFFAOYSA-N
XLogP4.06
TPSA179.82 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.82
LogP ≤ 54.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-phenylurea
CID 66919843
CID 89119273
CID 89119273
1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride
CID 54612096
N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride
CID 131880365
1-(3-chloro-4-methylphenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 66919861
1-(2,5-dichlorophenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 66919885
1-(2,5-dichlorophenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 66919884
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 82252612
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,4-difluorobenzamide
CID 82252406
2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607188
4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide
CID 86344398
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[2-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
CID 131876826

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea?
The IUPAC name of 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea (CID 20563379) is 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea.
What is the SMILES notation for 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea?
The canonical SMILES for 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea is O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1.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?
The InChIKey is VUENXHAYBSMDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N6O/c2*26-19(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/h2*1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26).
What are the key properties of 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea?
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea has a molecular weight of 696.82 g/mol, XLogP of 4.06, 8 rotatable bonds, 8 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 20563379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).