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

C22H38N4O3 — CID 38026875

IUPAC1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C
InChIInChI=1S/C22H38N4O3/c1-6-23-22(29)24-14-19-11-16(4)18(12-20(19)15(2)3)13-21(28)26-9-7-25(8-10-26)17(5)27/h11,15,18-20H,6-10,12-14H2,1-5H3,(H2,23,24,29)/t18-,19-,20-/m0/s1
InChIKeyLKICBSRVAFOFOL-UFYCRDLUSA-N
MW406.57 g/mol
LogP2.24
Rot. Bonds6

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

1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea (PubChem CID 38026875) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea
PubChem CID38026875
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C
InChIInChI=1S/C22H38N4O3/c1-6-23-22(29)24-14-19-11-16(4)18(12-20(19)15(2)3)13-21(28)26-9-7-25(8-10-26)17(5)27/h11,15,18-20H,6-10,12-14H2,1-5H3,(H2,23,24,29)/t18-,19-,20-/m0/s1
InChIKeyLKICBSRVAFOFOL-UFYCRDLUSA-N
XLogP2.24
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027404
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 38027444
4-N-[2-(cyclohexen-1-yl)ethyl]-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 5093494
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
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
CID 38026946
2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 38027013
2-[(1S,4S,5S)-4-[(cyclohexylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
CID 38028632
N-[(1-{2-[(aminocarbonyl)amino]ethyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-methylcyclohexanecarboxamide
CID 50956723
3,3-dimethyl-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 38028005
5-[1-(1-Cyclohexen-1-ylacetyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-2,4-imidazolidinedione
CID 45191902
4-{1-[2-(1-Cyclohexenyl)acetyl]tetrahydro-1H-pyrrol-3-YL}-N~1~-methyltetrahydro-1(2H)-pyridinecarboxamide
CID 91921471
(6E,10E)-3,7,11,15-tetramethyl-1-piperazin-1-ylhexadeca-6,10,14-trien-1-one
CID 20220945

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea (CID 38026875) is 1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea is CCNC(=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 1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea?
The InChIKey is LKICBSRVAFOFOL-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-6-23-22(29)24-14-19-11-16(4)18(12-20(19)15(2)3)13-21(28)26-9-7-25(8-10-26)17(5)27/h11,15,18-20H,6-10,12-14H2,1-5H3,(H2,23,24,29)/t18-,19-,20-/m0/s1.
What are the key properties of 1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea?
1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea has a molecular weight of 406.57 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-ethylurea is sourced from PubChem (CID 38026875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).