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

C21H35N3O3 — CID 38026924

IUPACN-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C
InChIInChI=1S/C21H35N3O3/c1-14(2)20-11-18(15(3)10-19(20)13-22-16(4)25)12-21(27)24-8-6-23(7-9-24)17(5)26/h10,14,18-20H,6-9,11-13H2,1-5H3,(H,22,25)/t18-,19-,20-/m0/s1
InChIKeyNGLMAJKPVWKBCC-UFYCRDLUSA-N
MW377.53 g/mol
LogP2.06
Rot. Bonds5

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

N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide (PubChem CID 38026924) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
PubChem CID38026924
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC NameN-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C
InChIInChI=1S/C21H35N3O3/c1-14(2)20-11-18(15(3)10-19(20)13-22-16(4)25)12-21(27)24-8-6-23(7-9-24)17(5)26/h10,14,18-20H,6-9,11-13H2,1-5H3,(H,22,25)/t18-,19-,20-/m0/s1
InChIKeyNGLMAJKPVWKBCC-UFYCRDLUSA-N
XLogP2.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide?
The IUPAC name of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide (CID 38026924) is N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide.
What is the SMILES notation for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide?
The canonical SMILES for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide is CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C.
What is the InChIKey of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide?
The InChIKey is NGLMAJKPVWKBCC-UFYCRDLUSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-14(2)20-11-18(15(3)10-19(20)13-22-16(4)25)12-21(27)24-8-6-23(7-9-24)17(5)26/h10,14,18-20H,6-9,11-13H2,1-5H3,(H,22,25)/t18-,19-,20-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide?
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide has a molecular weight of 377.53 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide is sourced from PubChem (CID 38026924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).