1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea

C20H25ClN4O2 — CID 86862774

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc(N3CCCCCC3)nc2)c(Cl)c1
InChIInChI=1S/C20H25ClN4O2/c1-27-16-7-8-18(17(21)12-16)24-20(26)23-14-15-6-9-19(22-13-15)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H2,23,24,26)
InChIKeyKSCYLAFEMIWAQX-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.45
Rot. Bonds5

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea (PubChem CID 86862774) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea
PubChem CID86862774
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc(N3CCCCCC3)nc2)c(Cl)c1
InChIInChI=1S/C20H25ClN4O2/c1-27-16-7-8-18(17(21)12-16)24-20(26)23-14-15-6-9-19(22-13-15)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H2,23,24,26)
InChIKeyKSCYLAFEMIWAQX-UHFFFAOYSA-N
XLogP4.45
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea with MolForge

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Related Compounds

1-[(3-methoxyphenyl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36505121
3,5-dichloro-4-methoxy-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735028
2,5-dimethoxy-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 37482299
1-(2-ethoxy-4-fluorophenyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55794563
2-(3-methoxyphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 38528215
2-(4-chloro-3-methylphenoxy)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55745410
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-ethoxy-3-pyridinyl)urea
CID 55743790
1-(3-chloro-2-methylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86986581
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153
1-(2-methoxyphenyl)-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 41430289
1-(2-chloro-4-methoxyphenyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]urea
CID 86862763

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea (CID 86862774) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea is COc1ccc(NC(=O)NCc2ccc(N3CCCCCC3)nc2)c(Cl)c1.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea?
The InChIKey is KSCYLAFEMIWAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-27-16-7-8-18(17(21)12-16)24-20(26)23-14-15-6-9-19(22-13-15)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H2,23,24,26).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea has a molecular weight of 388.90 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-chloro-4-methoxyphenyl)urea is sourced from PubChem (CID 86862774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).