1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea

C25H34F2N4O3 — CID 47087770

IUPAC1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea
SMILESCOc1cc(CNC(=O)NC(CN(C)C2CCN(C)CC2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C25H34F2N4O3/c1-30-13-11-20(12-14-30)31(2)17-21(19-7-5-4-6-8-19)29-25(32)28-16-18-9-10-22(34-24(26)27)23(15-18)33-3/h4-10,15,20-21,24H,11-14,16-17H2,1-3H3,(H2,28,29,32)
InChIKeyIZSRTBJLJQMZTL-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.86
Rot. Bonds10

About 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea (PubChem CID 47087770) has the molecular formula C25H34F2N4O3 and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea
PubChem CID47087770
Molecular FormulaC25H34F2N4O3
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea
SMILESCOc1cc(CNC(=O)NC(CN(C)C2CCN(C)CC2)c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C25H34F2N4O3/c1-30-13-11-20(12-14-30)31(2)17-21(19-7-5-4-6-8-19)29-25(32)28-16-18-9-10-22(34-24(26)27)23(15-18)33-3/h4-10,15,20-21,24H,11-14,16-17H2,1-3H3,(H2,28,29,32)
InChIKeyIZSRTBJLJQMZTL-UHFFFAOYSA-N
XLogP3.86
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea with MolForge

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Related Compounds

1-[2-(dimethylamino)-1-phenylethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 78880262
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 78823902
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea
CID 55740715
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-ethoxypiperidine-1-carboxamide
CID 51124414
(3S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine-1-carboxamide
CID 95329456
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
CID 55769817
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylindole-2-carboxamide
CID 55876041
(2R)-N-[(1S)-2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]-2-methylsulfanylpropanamide
CID 95274469
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-9H-xanthene-9-carboxamide
CID 9193847
(1R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119815
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 47009227
(1S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-1-phenylethanol
CID 2119817

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea (CID 47087770) is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea is COc1cc(CNC(=O)NC(CN(C)C2CCN(C)CC2)c2ccccc2)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea?
The InChIKey is IZSRTBJLJQMZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O3/c1-30-13-11-20(12-14-30)31(2)17-21(19-7-5-4-6-8-19)29-25(32)28-16-18-9-10-22(34-24(26)27)23(15-18)33-3/h4-10,15,20-21,24H,11-14,16-17H2,1-3H3,(H2,28,29,32).
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea?
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea has a molecular weight of 476.57 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea is sourced from PubChem (CID 47087770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).