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

C19H27N5O4 — CID 74577322

IUPAC1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCN(C)CCN(C)C1C2OCC(O2)C(NC(=O)Nc2cccc(C#N)c2)C1O
InChIInChI=1S/C19H27N5O4/c1-23(2)7-8-24(3)16-17(25)15(14-11-27-18(16)28-14)22-19(26)21-13-6-4-5-12(9-13)10-20/h4-6,9,14-18,25H,7-8,11H2,1-3H3,(H2,21,22,26)
InChIKeyRRXZAFPQNOZMTK-UHFFFAOYSA-N
MW389.46 g/mol
LogP0.03
Rot. Bonds6

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

1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 74577322) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID74577322
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Name1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESCN(C)CCN(C)C1C2OCC(O2)C(NC(=O)Nc2cccc(C#N)c2)C1O
InChIInChI=1S/C19H27N5O4/c1-23(2)7-8-24(3)16-17(25)15(14-11-27-18(16)28-14)22-19(26)21-13-6-4-5-12(9-13)10-20/h4-6,9,14-18,25H,7-8,11H2,1-3H3,(H2,21,22,26)
InChIKeyRRXZAFPQNOZMTK-UHFFFAOYSA-N
XLogP0.03
TPSA110.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(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)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314644
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 25314629
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]urea
CID 94414975
4-N-(3-cyanophenyl)-1-N-[2-(dimethylamino)ethyl]cyclohexane-1,4-dicarboxamide
CID 109147163
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
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
N-(3-cyanophenyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105776
4-N-(3-cyanophenyl)-1-N-[3-(dimethylamino)propyl]cyclohexane-1,4-dicarboxamide
CID 109147349
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 74577322) is 1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is CN(C)CCN(C)C1C2OCC(O2)C(NC(=O)Nc2cccc(C#N)c2)C1O.
What is the InChIKey of 1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The InChIKey is RRXZAFPQNOZMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-23(2)7-8-24(3)16-17(25)15(14-11-27-18(16)28-14)22-19(26)21-13-6-4-5-12(9-13)10-20/h4-6,9,14-18,25H,7-8,11H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea has a molecular weight of 389.46 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is sourced from PubChem (CID 74577322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).