1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea

C20H22F2N2O4 — CID 55740715

IUPAC1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea
SMILESCOc1cc(CNC(=O)NCC2COc3ccccc3C2)ccc1OC(F)F
InChIInChI=1S/C20H22F2N2O4/c1-26-18-9-13(6-7-17(18)28-19(21)22)10-23-20(25)24-11-14-8-15-4-2-3-5-16(15)27-12-14/h2-7,9,14,19H,8,10-12H2,1H3,(H2,23,24,25)
InChIKeyNERAWQBNUIGAHT-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.35
Rot. Bonds7

About 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea (PubChem CID 55740715) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea
PubChem CID55740715
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea
SMILESCOc1cc(CNC(=O)NCC2COc3ccccc3C2)ccc1OC(F)F
InChIInChI=1S/C20H22F2N2O4/c1-26-18-9-13(6-7-17(18)28-19(21)22)10-23-20(25)24-11-14-8-15-4-2-3-5-16(15)27-12-14/h2-7,9,14,19H,8,10-12H2,1H3,(H2,23,24,25)
InChIKeyNERAWQBNUIGAHT-UHFFFAOYSA-N
XLogP3.35
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-9H-xanthene-9-carboxamide
CID 9193847
(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8857035
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[2-[methyl-(1-methylpiperidin-4-yl)amino]-1-phenylethyl]urea
CID 47087770
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-methoxy-4-prop-2-enoxybenzamide
CID 51278188
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-methylphenyl)methyl]urea
CID 38326796
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 47009227
3-(3,4-dimethoxyphenyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]propanamide
CID 72881967
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(2S)-2-hydroxy-2-phenylethyl]urea
CID 94151870
1-benzhydryl-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea
CID 55769875
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641677
N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-methoxy-3-morpholin-4-ylbenzamide
CID 97277367

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea (CID 55740715) is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea is COc1cc(CNC(=O)NCC2COc3ccccc3C2)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea?
The InChIKey is NERAWQBNUIGAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-26-18-9-13(6-7-17(18)28-19(21)22)10-23-20(25)24-11-14-8-15-4-2-3-5-16(15)27-12-14/h2-7,9,14,19H,8,10-12H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea?
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea has a molecular weight of 392.40 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea is sourced from PubChem (CID 55740715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).