1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea

C26H29N5O2 — CID 126518445

IUPAC1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea
SMILESCOc1c(NCCNC(=O)NC2CCCCC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C26H29N5O2/c1-33-25-22-9-5-8-21(19-12-10-18(16-27)11-13-19)24(22)30-17-23(25)28-14-15-29-26(32)31-20-6-3-2-4-7-20/h5,8-13,17,20,28H,2-4,6-7,14-15H2,1H3,(H2,29,31,32)
InChIKeyNMVLXUNSCJRFLH-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.83
Rot. Bonds7

About 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea

1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea (PubChem CID 126518445) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea
PubChem CID126518445
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea
SMILESCOc1c(NCCNC(=O)NC2CCCCC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C26H29N5O2/c1-33-25-22-9-5-8-21(19-12-10-18(16-27)11-13-19)24(22)30-17-23(25)28-14-15-29-26(32)31-20-6-3-2-4-7-20/h5,8-13,17,20,28H,2-4,6-7,14-15H2,1H3,(H2,29,31,32)
InChIKeyNMVLXUNSCJRFLH-UHFFFAOYSA-N
XLogP4.83
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea (CID 126518445) is 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea is COc1c(NCCNC(=O)NC2CCCCC2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea?
The InChIKey is NMVLXUNSCJRFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-33-25-22-9-5-8-21(19-12-10-18(16-27)11-13-19)24(22)30-17-23(25)28-14-15-29-26(32)31-20-6-3-2-4-7-20/h5,8-13,17,20,28H,2-4,6-7,14-15H2,1H3,(H2,29,31,32).
What are the key properties of 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea?
1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea has a molecular weight of 443.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]amino]ethyl]-3-cyclohexylurea is sourced from PubChem (CID 126518445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).