N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea

C28H34N8O2 — CID 144752068

IUPACN-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea
SMILESC/N=C(\NC)c1ccc(NC(=O)Nc2ccc(C)c(NC)c2)cc1.O=CNc1cccc(C2=NCCN2)c1
InChIInChI=1S/C18H23N5O.C10H11N3O/c1-12-5-8-15(11-16(12)19-2)23-18(24)22-14-9-6-13(7-10-14)17(20-3)21-4;14-7-13-9-3-1-2-8(6-9)10-11-4-5-12-10/h5-11,19H,1-4H3,(H,20,21)(H2,22,23,24);1-3,6-7H,4-5H2,(H,11,12)(H,13,14)
InChIKeyFEDRFZBNVIILQV-UHFFFAOYSA-N
MW514.63 g/mol
LogP3.88
Rot. Bonds7

About N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea

N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea (PubChem CID 144752068) has the molecular formula C28H34N8O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea.

Molecular Properties

Compound NameN-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea
PubChem CID144752068
Molecular FormulaC28H34N8O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC NameN-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea
SMILESC/N=C(\NC)c1ccc(NC(=O)Nc2ccc(C)c(NC)c2)cc1.O=CNc1cccc(C2=NCCN2)c1
InChIInChI=1S/C18H23N5O.C10H11N3O/c1-12-5-8-15(11-16(12)19-2)23-18(24)22-14-9-6-13(7-10-14)17(20-3)21-4;14-7-13-9-3-1-2-8(6-9)10-11-4-5-12-10/h5-11,19H,1-4H3,(H,20,21)(H2,22,23,24);1-3,6-7H,4-5H2,(H,11,12)(H,13,14)
InChIKeyFEDRFZBNVIILQV-UHFFFAOYSA-N
XLogP3.88
TPSA131.04 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]-2-[[4-(N,N'-dimethylcarbamimidoyl)phenyl]carbamoylamino]-N-methylbenzamide
CID 86344398
1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 20563379
1-(3-chloro-4-methylphenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 66919861
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-(2,5-dichlorophenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea
CID 66919885
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-4-(dimethylamino)benzamide
CID 82252612
1-(2,5-dichlorophenyl)-3-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;hydrochloride
CID 66919884
2-[3-(4,5-dihydro-1H-imidazol-2-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168607188
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3,4-difluorobenzamide
CID 82252406

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea?
The IUPAC name of N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea (CID 144752068) is N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea.
What is the SMILES notation for N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea?
The canonical SMILES for N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea is C/N=C(\NC)c1ccc(NC(=O)Nc2ccc(C)c(NC)c2)cc1.O=CNc1cccc(C2=NCCN2)c1.
What is the InChIKey of N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea?
The InChIKey is FEDRFZBNVIILQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.C10H11N3O/c1-12-5-8-15(11-16(12)19-2)23-18(24)22-14-9-6-13(7-10-14)17(20-3)21-4;14-7-13-9-3-1-2-8(6-9)10-11-4-5-12-10/h5-11,19H,1-4H3,(H,20,21)(H2,22,23,24);1-3,6-7H,4-5H2,(H,11,12)(H,13,14).
What are the key properties of N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea?
N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea has a molecular weight of 514.63 g/mol, XLogP of 3.88, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]formamide;1-[4-(N,N'-dimethylcarbamimidoyl)phenyl]-3-[4-methyl-3-(methylamino)phenyl]urea is sourced from PubChem (CID 144752068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).