1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea

C14H21N3O2 — CID 95643433

IUPAC1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea
SMILESC[C@H](NC(=O)N(C)Cc1ccncc1)[C@@H]1CCCO1
InChIInChI=1S/C14H21N3O2/c1-11(13-4-3-9-19-13)16-14(18)17(2)10-12-5-7-15-8-6-12/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,16,18)/t11-,13-/m0/s1
InChIKeyVWOCBQJPAAXTIT-AAEUAGOBSA-N
MW263.34 g/mol
LogP1.79
Rot. Bonds4

About 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea

1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea (PubChem CID 95643433) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea
PubChem CID95643433
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea
SMILESC[C@H](NC(=O)N(C)Cc1ccncc1)[C@@H]1CCCO1
InChIInChI=1S/C14H21N3O2/c1-11(13-4-3-9-19-13)16-14(18)17(2)10-12-5-7-15-8-6-12/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,16,18)/t11-,13-/m0/s1
InChIKeyVWOCBQJPAAXTIT-AAEUAGOBSA-N
XLogP1.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-1-methyl-3-[1-(oxolan-2-yl)ethyl]urea
CID 134006670
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94021442
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 94021444
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94120382
1-methyl-3-[1-(oxolan-2-yl)ethyl]-1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea
CID 129006310
2-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390417
2-ethyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390415
N-[2-[[(1S)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]thiophen-3-yl]pyridine-4-carboxamide
CID 95160272
1-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-3-(pyridin-3-ylmethyl)urea
CID 94149059
2-(3,4-dichlorophenyl)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide
CID 29038254
1-ethyl-1-[(3-fluorophenyl)methyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 134006700
1-[(4-fluorophenyl)methyl]-1-methyl-3-[4-(oxolan-2-yl)butan-2-yl]urea
CID 60613955

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea (CID 95643433) is 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea is C[C@H](NC(=O)N(C)Cc1ccncc1)[C@@H]1CCCO1.
What is the InChIKey of 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea?
The InChIKey is VWOCBQJPAAXTIT-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11(13-4-3-9-19-13)16-14(18)17(2)10-12-5-7-15-8-6-12/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,16,18)/t11-,13-/m0/s1.
What are the key properties of 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea?
1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea has a molecular weight of 263.34 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 95643433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).