1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea

C19H30N4O5 — CID 28960603

IUPAC1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@H]2[C@H](O)[C@@H](N(C)CCN(C)C)[C@@H]3OC[C@H]2O3)c1
InChIInChI=1S/C19H30N4O5/c1-22(2)8-9-23(3)16-17(24)15(14-11-27-18(16)28-14)21-19(25)20-12-6-5-7-13(10-12)26-4/h5-7,10,14-18,24H,8-9,11H2,1-4H3,(H2,20,21,25)/t14-,15-,16-,17+,18-/m1/s1
InChIKeyAWCVAQLSOLRVQX-HSFUPAIVSA-N
MW394.47 g/mol
LogP0.16
Rot. Bonds7

About 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea

1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea (PubChem CID 28960603) has the molecular formula C19H30N4O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea
PubChem CID28960603
Molecular FormulaC19H30N4O5
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)N[C@H]2[C@H](O)[C@@H](N(C)CCN(C)C)[C@@H]3OC[C@H]2O3)c1
InChIInChI=1S/C19H30N4O5/c1-22(2)8-9-23(3)16-17(24)15(14-11-27-18(16)28-14)21-19(25)20-12-6-5-7-13(10-12)26-4/h5-7,10,14-18,24H,8-9,11H2,1-4H3,(H2,20,21,25)/t14-,15-,16-,17+,18-/m1/s1
InChIKeyAWCVAQLSOLRVQX-HSFUPAIVSA-N
XLogP0.16
TPSA95.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea with MolForge

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Related Compounds

1-(3-cyanophenyl)-3-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 162812369
1-[4-hydroxy-5-[[methyl(2-phenylethyl)amino]methyl]oxolan-3-yl]-3-(3-methoxyphenyl)urea
CID 162799957
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(oxan-4-yl)urea
CID 90607143
4-[2-(dimethylamino)ethyl-methylamino]-2-(pyridin-2-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577312
1-[4-hydroxy-5-(morpholin-4-ylmethyl)oxolan-3-yl]-3-(3-methoxyphenyl)urea
CID 162847650
1-[(3S,4R,5S)-4-hydroxy-5-(morpholin-4-ylmethyl)oxolan-3-yl]-3-(3-methoxyphenyl)urea
CID 125417379
methyl 1-[(1R,2S,3S,4S,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxylate
CID 162796696
1-(3-cyanophenyl)-3-(3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl)urea
CID 74442655
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338206
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 162797093
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)-1-methylurea
CID 99635550

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea (CID 28960603) is 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)N[C@H]2[C@H](O)[C@@H](N(C)CCN(C)C)[C@@H]3OC[C@H]2O3)c1.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is AWCVAQLSOLRVQX-HSFUPAIVSA-N. The full InChI is InChI=1S/C19H30N4O5/c1-22(2)8-9-23(3)16-17(24)15(14-11-27-18(16)28-14)21-19(25)20-12-6-5-7-13(10-12)26-4/h5-7,10,14-18,24H,8-9,11H2,1-4H3,(H2,20,21,25)/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea?
1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 394.47 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 28960603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).