1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea

C20H26N4O — CID 46387376

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCc2ccnc(N3CCCCCC3)c2)c1
InChIInChI=1S/C20H26N4O/c1-16-7-6-8-18(13-16)23-20(25)22-15-17-9-10-21-19(14-17)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15H2,1H3,(H2,22,23,25)
InChIKeyFJPUBKHEIIDQFX-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.09
Rot. Bonds4

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea (PubChem CID 46387376) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
PubChem CID46387376
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)NCc2ccnc(N3CCCCCC3)c2)c1
InChIInChI=1S/C20H26N4O/c1-16-7-6-8-18(13-16)23-20(25)22-15-17-9-10-21-19(14-17)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15H2,1H3,(H2,22,23,25)
InChIKeyFJPUBKHEIIDQFX-UHFFFAOYSA-N
XLogP4.09
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966659
1-(2-ethylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 50830250
1-[3-[(2-oxopyrimidin-1-yl)methyl]phenyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 47050365
2-[(3-methylphenyl)carbamoylamino]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55963988
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-ylphenyl)urea
CID 87003335
1-(2-methylsulfanylphenyl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]urea
CID 87003359
1-(5-methyl-1H-pyrazol-3-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 154800962
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 53498401
1-[(1-hydroxycycloheptyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111426686
1-(2-fluorophenyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 24651164
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
1-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylphenyl)urea
CID 108988759

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea (CID 46387376) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)NCc2ccnc(N3CCCCCC3)c2)c1.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea?
The InChIKey is FJPUBKHEIIDQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-16-7-6-8-18(13-16)23-20(25)22-15-17-9-10-21-19(14-17)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15H2,1H3,(H2,22,23,25).
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea has a molecular weight of 338.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 46387376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).