3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea

C19H31N5O — CID 129331565

IUPAC3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)N[C@H]1C=CCCC1
InChIInChI=1S/C19H31N5O/c1-22-11-7-8-15(18(22)16-12-20-24(3)14-16)13-23(2)19(25)21-17-9-5-4-6-10-17/h5,9,12,14-15,17-18H,4,6-8,10-11,13H2,1-3H3,(H,21,25)/t15-,17-,18+/m0/s1
InChIKeyJPPHCQUTQQSWSE-RYQLBKOJSA-N
MW345.49 g/mol
LogP2.55
Rot. Bonds4

About 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea

3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea (PubChem CID 129331565) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea
PubChem CID129331565
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)N[C@H]1C=CCCC1
InChIInChI=1S/C19H31N5O/c1-22-11-7-8-15(18(22)16-12-20-24(3)14-16)13-23(2)19(25)21-17-9-5-4-6-10-17/h5,9,12,14-15,17-18H,4,6-8,10-11,13H2,1-3H3,(H,21,25)/t15-,17-,18+/m0/s1
InChIKeyJPPHCQUTQQSWSE-RYQLBKOJSA-N
XLogP2.55
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea?
The IUPAC name of 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea (CID 129331565) is 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea is CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)C(=O)N[C@H]1C=CCCC1.
What is the InChIKey of 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea?
The InChIKey is JPPHCQUTQQSWSE-RYQLBKOJSA-N. The full InChI is InChI=1S/C19H31N5O/c1-22-11-7-8-15(18(22)16-12-20-24(3)14-16)13-23(2)19(25)21-17-9-5-4-6-10-17/h5,9,12,14-15,17-18H,4,6-8,10-11,13H2,1-3H3,(H,21,25)/t15-,17-,18+/m0/s1.
What are the key properties of 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea?
3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea has a molecular weight of 345.49 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-cyclohex-2-en-1-yl]-1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 129331565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).