(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

C20H28ClN3O2 — CID 8842766

IUPAC(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCC1=CCCCC1)N(C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H28ClN3O2/c1-15(20(26)22-13-12-16-8-4-3-5-9-16)24(2)14-19(25)23-18-11-7-6-10-17(18)21/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyUKPLCPZEBCKGAG-HNNXBMFYSA-N
MW377.92 g/mol
LogP3.61
Rot. Bonds8

About (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide

(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (PubChem CID 8842766) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
PubChem CID8842766
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCC1=CCCCC1)N(C)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H28ClN3O2/c1-15(20(26)22-13-12-16-8-4-3-5-9-16)24(2)14-19(25)23-18-11-7-6-10-17(18)21/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,22,26)(H,23,25)/t15-/m0/s1
InChIKeyUKPLCPZEBCKGAG-HNNXBMFYSA-N
XLogP3.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 53.61
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

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]propanamide
CID 8621914
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 8909314
1-N-(2-chlorophenyl)-2-N-[2-(cyclohexen-1-yl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109132835
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-cyclopropylpropanamide
CID 18196276
(2S)-N-benzhydryl-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]propanamide
CID 27220919
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 46561720
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
CID 46561666
1-(3-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 60577294
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
N-(3-chloro-2-methylphenyl)-2-[2-(cyclohexen-1-yl)ethylamino]acetamide
CID 54815757
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide (CID 8842766) is (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is C[C@@H](C(=O)NCCC1=CCCCC1)N(C)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
The InChIKey is UKPLCPZEBCKGAG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-15(20(26)22-13-12-16-8-4-3-5-9-16)24(2)14-19(25)23-18-11-7-6-10-17(18)21/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,22,26)(H,23,25)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide?
(2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide has a molecular weight of 377.92 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide is sourced from PubChem (CID 8842766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).