1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea

C24H24ClN7O3 — CID 143085113

IUPAC1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea
SMILESCNc1ccc(NC(=O)NCCCOc2ccc(Cl)cc2NC(=O)Nc2ccc(C#N)cn2)cc1
InChIInChI=1S/C24H24ClN7O3/c1-27-18-5-7-19(8-6-18)30-23(33)28-11-2-12-35-21-9-4-17(25)13-20(21)31-24(34)32-22-10-3-16(14-26)15-29-22/h3-10,13,15,27H,2,11-12H2,1H3,(H2,28,30,33)(H2,29,31,32,34)
InChIKeyHJRKYKPVKHVQMP-UHFFFAOYSA-N
MW493.96 g/mol
LogP4.88
Rot. Bonds9

About 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea

1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea (PubChem CID 143085113) has the molecular formula C24H24ClN7O3 and a molecular weight of 493.96 g/mol. Its IUPAC name is 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea.

Molecular Properties

Compound Name1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea
PubChem CID143085113
Molecular FormulaC24H24ClN7O3
Molecular Weight493.96 g/mol
Exact Mass493.16
IUPAC Name1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea
SMILESCNc1ccc(NC(=O)NCCCOc2ccc(Cl)cc2NC(=O)Nc2ccc(C#N)cn2)cc1
InChIInChI=1S/C24H24ClN7O3/c1-27-18-5-7-19(8-6-18)30-23(33)28-11-2-12-35-21-9-4-17(25)13-20(21)31-24(34)32-22-10-3-16(14-26)15-29-22/h3-10,13,15,27H,2,11-12H2,1H3,(H2,28,30,33)(H2,29,31,32,34)
InChIKeyHJRKYKPVKHVQMP-UHFFFAOYSA-N
XLogP4.88
TPSA140.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea with MolForge

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Related Compounds

1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea
CID 91023777
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea
CID 90794938
2-amino-N-[2-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]ethyl]-3-(4-chlorophenyl)propanamide
CID 143085126
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(2-thiophen-3-ylethyl)urea
CID 11409406
3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propylcarbamic acid
CID 18449142
1-(4-cyanophenyl)-3-[2-(2,5-dimethylphenoxy)ethyl]urea
CID 112973594
2-amino-N-[3-[4-chloro-2-[(5-methylpyrazin-2-yl)carbamoylamino]phenoxy]propyl]-3-(4-chlorophenyl)propanamide
CID 11477867
1-(5-chloro-2-pyridinyl)-3-(3-phenoxypropyl)urea
CID 108883302
1-(5-chloro-2-pyridinyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108884029
N-[3-[3-[(4-cyanophenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 74229032
3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
CID 53441852
6-(5-chloro-2-methylanilino)-N-(4-cyanophenyl)pyridine-3-carboxamide
CID 109163592

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea?
The IUPAC name of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea (CID 143085113) is 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea.
What is the SMILES notation for 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea?
The canonical SMILES for 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea is CNc1ccc(NC(=O)NCCCOc2ccc(Cl)cc2NC(=O)Nc2ccc(C#N)cn2)cc1.
What is the InChIKey of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea?
The InChIKey is HJRKYKPVKHVQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O3/c1-27-18-5-7-19(8-6-18)30-23(33)28-11-2-12-35-21-9-4-17(25)13-20(21)31-24(34)32-22-10-3-16(14-26)15-29-22/h3-10,13,15,27H,2,11-12H2,1H3,(H2,28,30,33)(H2,29,31,32,34).
What are the key properties of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea?
1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea has a molecular weight of 493.96 g/mol, XLogP of 4.88, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-[4-(methylamino)phenyl]urea is sourced from PubChem (CID 143085113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).