2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide

C21H37N3O3 — CID 38028035

IUPAC2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C)CC2)C[C@H]1C(C)C
InChIInChI=1S/C21H37N3O3/c1-15(2)19-11-17(12-21(26)24-8-6-23(4)7-9-24)16(3)10-18(19)13-22-20(25)14-27-5/h10,15,17-19H,6-9,11-14H2,1-5H3,(H,22,25)/t17-,18-,19-/m0/s1
InChIKeyZSOYBQUDWIOIEC-FHWLQOOXSA-N
MW379.55 g/mol
LogP1.77
Rot. Bonds7

About 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide

2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide (PubChem CID 38028035) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
PubChem CID38028035
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
SMILESCOCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C)CC2)C[C@H]1C(C)C
InChIInChI=1S/C21H37N3O3/c1-15(2)19-11-17(12-21(26)24-8-6-23(4)7-9-24)16(3)10-18(19)13-22-20(25)14-27-5/h10,15,17-19H,6-9,11-14H2,1-5H3,(H,22,25)/t17-,18-,19-/m0/s1
InChIKeyZSOYBQUDWIOIEC-FHWLQOOXSA-N
XLogP1.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.77
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 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide?
The IUPAC name of 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide (CID 38028035) is 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide?
The canonical SMILES for 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide is COCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C)CC2)C[C@H]1C(C)C.
What is the InChIKey of 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide?
The InChIKey is ZSOYBQUDWIOIEC-FHWLQOOXSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-15(2)19-11-17(12-21(26)24-8-6-23(4)7-9-24)16(3)10-18(19)13-22-20(25)14-27-5/h10,15,17-19H,6-9,11-14H2,1-5H3,(H,22,25)/t17-,18-,19-/m0/s1.
What are the key properties of 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide?
2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide has a molecular weight of 379.55 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide is sourced from PubChem (CID 38028035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).