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

C22H21N5O3 — CID 43815114

IUPAC1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
SMILESN#Cc1cc2cc3c(cc2nc1NCCCNC(=O)NCc1ccccc1)OCO3
InChIInChI=1S/C22H21N5O3/c23-12-17-9-16-10-19-20(30-14-29-19)11-18(16)27-21(17)24-7-4-8-25-22(28)26-13-15-5-2-1-3-6-15/h1-3,5-6,9-11H,4,7-8,13-14H2,(H,24,27)(H2,25,26,28)
InChIKeyNJRVTUZAASGSCC-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.14
Rot. Bonds7

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

1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea (PubChem CID 43815114) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
PubChem CID43815114
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
SMILESN#Cc1cc2cc3c(cc2nc1NCCCNC(=O)NCc1ccccc1)OCO3
InChIInChI=1S/C22H21N5O3/c23-12-17-9-16-10-19-20(30-14-29-19)11-18(16)27-21(17)24-7-4-8-25-22(28)26-13-15-5-2-1-3-6-15/h1-3,5-6,9-11H,4,7-8,13-14H2,(H,24,27)(H2,25,26,28)
InChIKeyNJRVTUZAASGSCC-UHFFFAOYSA-N
XLogP3.14
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propylamino]-4-oxobutanoic acid
CID 4678483
1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-(2-methoxyphenyl)urea
CID 43815024
1-(4-chlorophenyl)-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea
CID 43815037
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]furan-2-carboxamide
CID 43815507
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea
CID 43815145
1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea
CID 91736295
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-cyclohexylurea
CID 43815111
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3,4-dimethoxybenzamide
CID 43815489
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10224036
N-(1,3-benzodioxol-5-yl)-3-(benzylcarbamoylamino)propanamide
CID 35046151
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208242

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea?
The IUPAC name of 1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea (CID 43815114) is 1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea is N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)NCc1ccccc1)OCO3.
What is the InChIKey of 1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea?
The InChIKey is NJRVTUZAASGSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c23-12-17-9-16-10-19-20(30-14-29-19)11-18(16)27-21(17)24-7-4-8-25-22(28)26-13-15-5-2-1-3-6-15/h1-3,5-6,9-11H,4,7-8,13-14H2,(H,24,27)(H2,25,26,28).
What are the key properties of 1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea?
1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea has a molecular weight of 403.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]urea is sourced from PubChem (CID 43815114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).