2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide

C22H29ClN2O2 — CID 123415010

IUPAC2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESC=CC(=CC)N(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccccc1C
InChIInChI=1S/C22H29ClN2O2/c1-4-18(5-2)25(20(26)15-23)21(19-14-10-9-11-16(19)3)22(27)24-17-12-7-6-8-13-17/h4-5,9-11,14,17,21H,1,6-8,12-13,15H2,2-3H3,(H,24,27)
InChIKeyPQJAUTBIFYUXRT-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.64
Rot. Bonds7

About 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide

2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (PubChem CID 123415010) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
PubChem CID123415010
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
SMILESC=CC(=CC)N(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccccc1C
InChIInChI=1S/C22H29ClN2O2/c1-4-18(5-2)25(20(26)15-23)21(19-14-10-9-11-16(19)3)22(27)24-17-12-7-6-8-13-17/h4-5,9-11,14,17,21H,1,6-8,12-13,15H2,2-3H3,(H,24,27)
InChIKeyPQJAUTBIFYUXRT-UHFFFAOYSA-N
XLogP4.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-[2-(4-hydroxyphenyl)acetyl]amino]-2-(2-methylphenyl)acetamide
CID 163795286
2-[(2-chloroacetyl)-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 4086572
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809846
(2S)-2-[(2-chloroacetyl)-(furan-2-ylmethyl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 51393782
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809840
N-cyclohexyl-2-[[2-(4-fluoroanilino)acetyl]-(2-methylhepta-1,3,5-trien-4-yl)amino]-2-(2-methylphenyl)acetamide
CID 123315156
N-cyclohexyl-2-[2-methylhepta-1,3,5-trien-4-yl-[2-(2-methylimidazol-1-yl)acetyl]amino]-2-(2-methylphenyl)acetamide
CID 123401759
2-[(2-chloroacetyl)-[(3-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 86809836
2-chloro-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 62226466
2-[benzylsulfonyl(2-methylhepta-1,3,5-trien-4-yl)amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 123764668
N-benzyl-N'-cyclohexyl-N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-2,2-dimethylpropanediamide
CID 154926643
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017683

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide (CID 123415010) is 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is C=CC(=CC)N(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccccc1C.
What is the InChIKey of 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
The InChIKey is PQJAUTBIFYUXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-4-18(5-2)25(20(26)15-23)21(19-14-10-9-11-16(19)3)22(27)24-17-12-7-6-8-13-17/h4-5,9-11,14,17,21H,1,6-8,12-13,15H2,2-3H3,(H,24,27).
What are the key properties of 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide?
2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide has a molecular weight of 388.94 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-penta-1,3-dien-3-ylamino]-N-cyclohexyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 123415010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).