1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea

C23H33N3O5 — CID 97098224

IUPAC1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea
SMILESCCCC[C@@H](NC(=O)NCC)C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H33N3O5/c1-3-5-6-18(25-23(29)24-4-2)22(28)26-11-9-16(10-12-26)21(27)17-7-8-19-20(15-17)31-14-13-30-19/h7-8,15-16,18H,3-6,9-14H2,1-2H3,(H2,24,25,29)/t18-/m1/s1
InChIKeyDPGNDMUJCWSGSK-GOSISDBHSA-N
MW431.53 g/mol
LogP2.76
Rot. Bonds8

About 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea

1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea (PubChem CID 97098224) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea
PubChem CID97098224
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea
SMILESCCCC[C@@H](NC(=O)NCC)C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H33N3O5/c1-3-5-6-18(25-23(29)24-4-2)22(28)26-11-9-16(10-12-26)21(27)17-7-8-19-20(15-17)31-14-13-30-19/h7-8,15-16,18H,3-6,9-14H2,1-2H3,(H2,24,25,29)/t18-/m1/s1
InChIKeyDPGNDMUJCWSGSK-GOSISDBHSA-N
XLogP2.76
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
4-chloro-N-[(2S)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 25482263
ethyl (2S)-2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propanoate
CID 95187154
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 75466640
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223583
4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 25482268
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone
CID 33184971
N-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 42934506
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea?
The IUPAC name of 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea (CID 97098224) is 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea?
The canonical SMILES for 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea is CCCC[C@@H](NC(=O)NCC)C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea?
The InChIKey is DPGNDMUJCWSGSK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-3-5-6-18(25-23(29)24-4-2)22(28)26-11-9-16(10-12-26)21(27)17-7-8-19-20(15-17)31-14-13-30-19/h7-8,15-16,18H,3-6,9-14H2,1-2H3,(H2,24,25,29)/t18-/m1/s1.
What are the key properties of 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea?
1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea has a molecular weight of 431.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-1-oxohexan-2-yl]-3-ethylurea is sourced from PubChem (CID 97098224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).