1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea

C17H17Cl2N3O4 — CID 47815545

IUPAC1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCO)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O4/c18-15-7-2-12(10-16(15)19)11-21(8-1-9-23)17(24)20-13-3-5-14(6-4-13)22(25)26/h2-7,10,23H,1,8-9,11H2,(H,20,24)
InChIKeyHWXMMSNKSFBYAM-UHFFFAOYSA-N
MW398.25 g/mol
LogP4.32
Rot. Bonds7

About 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea

1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea (PubChem CID 47815545) has the molecular formula C17H17Cl2N3O4 and a molecular weight of 398.25 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea
PubChem CID47815545
Molecular FormulaC17H17Cl2N3O4
Molecular Weight398.25 g/mol
Exact Mass397.06
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCO)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O4/c18-15-7-2-12(10-16(15)19)11-21(8-1-9-23)17(24)20-13-3-5-14(6-4-13)22(25)26/h2-7,10,23H,1,8-9,11H2,(H,20,24)
InChIKeyHWXMMSNKSFBYAM-UHFFFAOYSA-N
XLogP4.32
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-pyridin-3-ylurea
CID 47815542
3-(3-acetylphenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)urea
CID 52821871
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)-1-(3-hydroxypropyl)urea
CID 47076618
1-(3-imidazol-1-ylpropyl)-1-[(4-nitrophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 42699785
1-butyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 42705090
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 43010406
1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42701145
3-(4-bromophenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3,3-diphenylpropyl)urea
CID 42657018
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(3-hydroxypropyl)urea
CID 111115015
2-[(3-chlorophenyl)carbamoyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 10713775
3-(3,4-dichlorophenyl)-1-(3-hydroxypropyl)-1-methylurea
CID 114230641
3-(4-chlorophenyl)-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3769604

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea (CID 47815545) is 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)N(CCCO)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea?
The InChIKey is HWXMMSNKSFBYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4/c18-15-7-2-12(10-16(15)19)11-21(8-1-9-23)17(24)20-13-3-5-14(6-4-13)22(25)26/h2-7,10,23H,1,8-9,11H2,(H,20,24).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea?
1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea has a molecular weight of 398.25 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 47815545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).