1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride

C26H21ClN4O — CID 50987018

IUPAC1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
SMILESO=C(Nc1ccccc1)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.[Cl-].[H+]
InChIInChI=1S/C26H20N4O.ClH/c31-26(28-18-8-2-1-3-9-18)29-20-16-14-19(15-17-20)27-25-21-10-4-6-12-23(21)30-24-13-7-5-11-22(24)25;/h1-17H,(H,27,30)(H2,28,29,31);1H
InChIKeyYYXQGNHRFBMLJX-UHFFFAOYSA-N
MW440.93 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride

1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride (PubChem CID 50987018) has the molecular formula C26H21ClN4O and a molecular weight of 440.93 g/mol. Its IUPAC name is 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride.

Molecular Properties

Compound Name1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
PubChem CID50987018
Molecular FormulaC26H21ClN4O
Molecular Weight440.93 g/mol
Exact Mass440.14
IUPAC Name1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
SMILESO=C(Nc1ccccc1)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.[Cl-].[H+]
InChIInChI=1S/C26H20N4O.ClH/c31-26(28-18-8-2-1-3-9-18)29-20-16-14-19(15-17-20)27-25-21-10-4-6-12-23(21)30-24-13-7-5-11-22(24)25;/h1-17H,(H,27,30)(H2,28,29,31);1H
InChIKeyYYXQGNHRFBMLJX-UHFFFAOYSA-N
XLogP3.89
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea
CID 127037161
4-(acridin-9-ylamino)benzaldehyde
CID 125465000
1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea
CID 127037354
1-phenyl-3-[3-(phenylcarbamoylamino)phenazin-2-yl]urea
CID 102390231
1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea
CID 87605863
1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127037355
N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
1-anthracen-9-yl-3-phenylurea
CID 102213486
(Z)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
CID 90679762
1-(2-methylquinolin-4-yl)-3-phenylurea
CID 5110969
1-[4-(4-chloroanilino)phenyl]-3-phenylurea
CID 112987034
3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765

Frequently Asked Questions

What is the IUPAC name of 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride?
The IUPAC name of 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride (CID 50987018) is 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride.
What is the SMILES notation for 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride?
The canonical SMILES for 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride is O=C(Nc1ccccc1)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.[Cl-].[H+].
What is the InChIKey of 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride?
The InChIKey is YYXQGNHRFBMLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O.ClH/c31-26(28-18-8-2-1-3-9-18)29-20-16-14-19(15-17-20)27-25-21-10-4-6-12-23(21)30-24-13-7-5-11-22(24)25;/h1-17H,(H,27,30)(H2,28,29,31);1H.
What are the key properties of 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride?
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride has a molecular weight of 440.93 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride is sourced from PubChem (CID 50987018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).