1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride

C16H14Cl3N5O — CID 162663456

IUPAC1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride
SMILESCl.Nc1ncc(-c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)[nH]1
InChIInChI=1S/C16H13Cl2N5O.ClH/c17-12-6-5-11(7-13(12)18)22-16(24)21-10-3-1-9(2-4-10)14-8-20-15(19)23-14;/h1-8H,(H3,19,20,23)(H2,21,22,24);1H
InChIKeyDHAMRNJXCSIKSR-UHFFFAOYSA-N
MW398.68 g/mol
LogP5.03
Rot. Bonds3

About 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride

1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride (PubChem CID 162663456) has the molecular formula C16H14Cl3N5O and a molecular weight of 398.68 g/mol. Its IUPAC name is 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride
PubChem CID162663456
Molecular FormulaC16H14Cl3N5O
Molecular Weight398.68 g/mol
Exact Mass397.03
IUPAC Name1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride
SMILESCl.Nc1ncc(-c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)[nH]1
InChIInChI=1S/C16H13Cl2N5O.ClH/c17-12-6-5-11(7-13(12)18)22-16(24)21-10-3-1-9(2-4-10)14-8-20-15(19)23-14;/h1-8H,(H3,19,20,23)(H2,21,22,24);1H
InChIKeyDHAMRNJXCSIKSR-UHFFFAOYSA-N
XLogP5.03
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.68
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2-amino-1H-imidazol-5-yl)-2-fluorophenyl]-3-(3,4-dichlorophenyl)urea
CID 135329848
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-chloro-4-fluorobenzamide
CID 118711465
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-chloro-4-methylbenzamide
CID 162665607
2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(3,4-dichlorophenyl)ethanone
CID 158314865
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide;hydrochloride
CID 118711440
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3,5-dibromobenzamide
CID 118711467
1-(4-amino-3-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CID 82861820
1-(3-amino-4-bromophenyl)-3-(3,4-dichlorophenyl)urea
CID 79767592
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-methylurea
CID 150557404
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide;hydrochloride
CID 118711458
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(1,3-benzodioxol-5-yl)urea
CID 135329823

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride?
The IUPAC name of 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride (CID 162663456) is 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride?
The canonical SMILES for 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride is Cl.Nc1ncc(-c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)[nH]1.
What is the InChIKey of 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride?
The InChIKey is DHAMRNJXCSIKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O.ClH/c17-12-6-5-11(7-13(12)18)22-16(24)21-10-3-1-9(2-4-10)14-8-20-15(19)23-14;/h1-8H,(H3,19,20,23)(H2,21,22,24);1H.
What are the key properties of 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride?
1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride has a molecular weight of 398.68 g/mol, XLogP of 5.03, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3,4-dichlorophenyl)urea;hydrochloride is sourced from PubChem (CID 162663456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).