1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea

C21H18ClN5O3 — CID 43815037

IUPAC1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
SMILESN#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1ccc(Cl)cc1)OCO3
InChIInChI=1S/C21H18ClN5O3/c22-15-2-4-16(5-3-15)26-21(28)25-7-1-6-24-20-14(11-23)8-13-9-18-19(30-12-29-18)10-17(13)27-20/h2-5,8-10H,1,6-7,12H2,(H,24,27)(H2,25,26,28)
InChIKeyONTJLVAXWMHOQD-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.11
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea

1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea (PubChem CID 43815037) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
PubChem CID43815037
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
SMILESN#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1ccc(Cl)cc1)OCO3
InChIInChI=1S/C21H18ClN5O3/c22-15-2-4-16(5-3-15)26-21(28)25-7-1-6-24-20-14(11-23)8-13-9-18-19(30-12-29-18)10-17(13)27-20/h2-5,8-10H,1,6-7,12H2,(H,24,27)(H2,25,26,28)
InChIKeyONTJLVAXWMHOQD-UHFFFAOYSA-N
XLogP4.11
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea (CID 43815037) is 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea is N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1ccc(Cl)cc1)OCO3.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea?
The InChIKey is ONTJLVAXWMHOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c22-15-2-4-16(5-3-15)26-21(28)25-7-1-6-24-20-14(11-23)8-13-9-18-19(30-12-29-18)10-17(13)27-20/h2-5,8-10H,1,6-7,12H2,(H,24,27)(H2,25,26,28).
What are the key properties of 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea?
1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea has a molecular weight of 423.86 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea is sourced from PubChem (CID 43815037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).