1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea

C20H25N5O — CID 647846

IUPAC1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea
SMILESCc1cccc2cc(C#N)c(NCCNC(=O)NC3CCCCC3)nc12
InChIInChI=1S/C20H25N5O/c1-14-6-5-7-15-12-16(13-21)19(25-18(14)15)22-10-11-23-20(26)24-17-8-3-2-4-9-17/h5-7,12,17H,2-4,8-11H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyJNSAQTVOUHMDDY-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea

1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea (PubChem CID 647846) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea
PubChem CID647846
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea
SMILESCc1cccc2cc(C#N)c(NCCNC(=O)NC3CCCCC3)nc12
InChIInChI=1S/C20H25N5O/c1-14-6-5-7-15-12-16(13-21)19(25-18(14)15)22-10-11-23-20(26)24-17-8-3-2-4-9-17/h5-7,12,17H,2-4,8-11H2,1H3,(H,22,25)(H2,23,24,26)
InChIKeyJNSAQTVOUHMDDY-UHFFFAOYSA-N
XLogP3.46
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea (CID 647846) is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea is Cc1cccc2cc(C#N)c(NCCNC(=O)NC3CCCCC3)nc12.
What is the InChIKey of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea?
The InChIKey is JNSAQTVOUHMDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14-6-5-7-15-12-16(13-21)19(25-18(14)15)22-10-11-23-20(26)24-17-8-3-2-4-9-17/h5-7,12,17H,2-4,8-11H2,1H3,(H,22,25)(H2,23,24,26).
What are the key properties of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea?
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea has a molecular weight of 351.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-cyclohexylurea is sourced from PubChem (CID 647846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).