1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea

C19H28FN5O — CID 55794068

IUPAC1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCN(CCCNC(=O)NCCNc2cccc(F)c2C#N)CC1
InChIInChI=1S/C19H28FN5O/c1-15-6-12-25(13-7-15)11-3-8-23-19(26)24-10-9-22-18-5-2-4-17(20)16(18)14-21/h2,4-5,15,22H,3,6-13H2,1H3,(H2,23,24,26)
InChIKeyKKBYNQMIMQJIAV-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.53
Rot. Bonds8

About 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea

1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea (PubChem CID 55794068) has the molecular formula C19H28FN5O and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
PubChem CID55794068
Molecular FormulaC19H28FN5O
Molecular Weight361.47 g/mol
Exact Mass361.23
IUPAC Name1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCN(CCCNC(=O)NCCNc2cccc(F)c2C#N)CC1
InChIInChI=1S/C19H28FN5O/c1-15-6-12-25(13-7-15)11-3-8-23-19(26)24-10-9-22-18-5-2-4-17(20)16(18)14-21/h2,4-5,15,22H,3,6-13H2,1H3,(H2,23,24,26)
InChIKeyKKBYNQMIMQJIAV-UHFFFAOYSA-N
XLogP2.53
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea
CID 86778688
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 55809059
2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
CID 52855451
(E)-3-(2,6-difluorophenyl)-N-[4-(4-methylpiperidin-1-yl)butyl]prop-2-enamide
CID 47888977
4-[(2-fluorophenyl)sulfamoyl]-N-[4-(4-methylpiperidin-1-yl)butyl]benzamide
CID 55724828
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
CID 43580632
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
N-[(2,6-difluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679814
N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxo-1H-pyridine-2-carboxamide
CID 107261496
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-pyrazol-1-ylacetamide
CID 47057637
3-fluoro-4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416969

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea (CID 55794068) is 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea is CC1CCN(CCCNC(=O)NCCNc2cccc(F)c2C#N)CC1.
What is the InChIKey of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The InChIKey is KKBYNQMIMQJIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O/c1-15-6-12-25(13-7-15)11-3-8-23-19(26)24-10-9-22-18-5-2-4-17(20)16(18)14-21/h2,4-5,15,22H,3,6-13H2,1H3,(H2,23,24,26).
What are the key properties of 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea has a molecular weight of 361.47 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 55794068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).