1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea

C18H21N3O4 — CID 95737457

IUPAC1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C18H21N3O4/c1-10-6-11(2)20-17(22)14(10)8-19-18(23)21-12(3)13-4-5-15-16(7-13)25-9-24-15/h4-7,12H,8-9H2,1-3H3,(H,20,22)(H2,19,21,23)/t12-/m0/s1
InChIKeyAVRCFWOIOJGSJL-LBPRGKRZSA-N
MW343.38 g/mol
LogP2.28
Rot. Bonds4

About 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea

1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea (PubChem CID 95737457) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea
PubChem CID95737457
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea
SMILESCc1cc(C)c(CNC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c(=O)[nH]1
InChIInChI=1S/C18H21N3O4/c1-10-6-11(2)20-17(22)14(10)8-19-18(23)21-12(3)13-4-5-15-16(7-13)25-9-24-15/h4-7,12H,8-9H2,1-3H3,(H,20,22)(H2,19,21,23)/t12-/m0/s1
InChIKeyAVRCFWOIOJGSJL-LBPRGKRZSA-N
XLogP2.28
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea
CID 95976867
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1H-indol-2-ylmethyl)urea
CID 60603738
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4-ethylphenyl)ethyl]urea
CID 127567236
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 27516317
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
CID 95975932
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51325897
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
The IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea (CID 95737457) is 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
The canonical SMILES for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea is Cc1cc(C)c(CNC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c(=O)[nH]1.
What is the InChIKey of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
The InChIKey is AVRCFWOIOJGSJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10-6-11(2)20-17(22)14(10)8-19-18(23)21-12(3)13-4-5-15-16(7-13)25-9-24-15/h4-7,12H,8-9H2,1-3H3,(H,20,22)(H2,19,21,23)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea?
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea has a molecular weight of 343.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]urea is sourced from PubChem (CID 95737457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).