N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide

C20H30N4O — CID 42567701

IUPACN-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide
SMILESC=C(C)[C@@H]1CC=C(CN2CCC(n3nccc3NC(C)=O)CC2)CC1
InChIInChI=1S/C20H30N4O/c1-15(2)18-6-4-17(5-7-18)14-23-12-9-19(10-13-23)24-20(8-11-21-24)22-16(3)25/h4,8,11,18-19H,1,5-7,9-10,12-14H2,2-3H3,(H,22,25)/t18-/m1/s1
InChIKeyKXLFAHJKZCSEOP-GOSISDBHSA-N
MW342.49 g/mol
LogP3.78
Rot. Bonds5

About N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide

N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide (PubChem CID 42567701) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide
PubChem CID42567701
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide
SMILESC=C(C)[C@@H]1CC=C(CN2CCC(n3nccc3NC(C)=O)CC2)CC1
InChIInChI=1S/C20H30N4O/c1-15(2)18-6-4-17(5-7-18)14-23-12-9-19(10-13-23)24-20(8-11-21-24)22-16(3)25/h4,8,11,18-19H,1,5-7,9-10,12-14H2,2-3H3,(H,22,25)/t18-/m1/s1
InChIKeyKXLFAHJKZCSEOP-GOSISDBHSA-N
XLogP3.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.78
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 N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide (CID 42567701) is N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide is C=C(C)[C@@H]1CC=C(CN2CCC(n3nccc3NC(C)=O)CC2)CC1.
What is the InChIKey of N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide?
The InChIKey is KXLFAHJKZCSEOP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30N4O/c1-15(2)18-6-4-17(5-7-18)14-23-12-9-19(10-13-23)24-20(8-11-21-24)22-16(3)25/h4,8,11,18-19H,1,5-7,9-10,12-14H2,2-3H3,(H,22,25)/t18-/m1/s1.
What are the key properties of N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide?
N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide has a molecular weight of 342.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 42567701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).