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

C23H30F2N4O3 — CID 86898888

IUPAC1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea
SMILESCCOc1cc(CNC(=O)NCc2ccnc(N3CCCCCC3)c2)ccc1OC(F)F
InChIInChI=1S/C23H30F2N4O3/c1-2-31-20-13-17(7-8-19(20)32-22(24)25)15-27-23(30)28-16-18-9-10-26-21(14-18)29-11-5-3-4-6-12-29/h7-10,13-14,22H,2-6,11-12,15-16H2,1H3,(H2,27,28,30)
InChIKeyXFXOEMVPWCYJOY-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.46
Rot. Bonds9

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

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea (PubChem CID 86898888) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea
PubChem CID86898888
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea
SMILESCCOc1cc(CNC(=O)NCc2ccnc(N3CCCCCC3)c2)ccc1OC(F)F
InChIInChI=1S/C23H30F2N4O3/c1-2-31-20-13-17(7-8-19(20)32-22(24)25)15-27-23(30)28-16-18-9-10-26-21(14-18)29-11-5-3-4-6-12-29/h7-10,13-14,22H,2-6,11-12,15-16H2,1H3,(H2,27,28,30)
InChIKeyXFXOEMVPWCYJOY-UHFFFAOYSA-N
XLogP4.46
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-(difluoromethoxy)-3-methoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 52554684
methyl 4-[[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]methyl]benzoate
CID 55770129
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
N,N-diethyl-3-[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]propanamide
CID 55933714
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 86899195
1-[(1-hydroxycycloheptyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111426686
2-ethoxy-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 52557964
1-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]piperidine-1,4-dicarboxamide
CID 47065802
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
1-(4-hydroxy-2-methylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111454262
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111298489
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111455369

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea?
The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea (CID 86898888) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea.
What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea?
The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea is CCOc1cc(CNC(=O)NCc2ccnc(N3CCCCCC3)c2)ccc1OC(F)F.
What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea?
The InChIKey is XFXOEMVPWCYJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-2-31-20-13-17(7-8-19(20)32-22(24)25)15-27-23(30)28-16-18-9-10-26-21(14-18)29-11-5-3-4-6-12-29/h7-10,13-14,22H,2-6,11-12,15-16H2,1H3,(H2,27,28,30).
What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea?
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea has a molecular weight of 448.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]urea is sourced from PubChem (CID 86898888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).