N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide

C25H35Cl2N3O2 — CID 146617337

IUPACN-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide
SMILESC/C(Cl)=C\C(Cl)=C/Cc1cccc(C(=O)NCC2CCN(CC(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C25H35Cl2N3O2/c1-18(26)14-22(27)9-8-19-6-5-7-21(15-19)24(32)28-16-20-10-12-30(13-11-20)17-23(31)29-25(2,3)4/h5-7,9,14-15,20H,8,10-13,16-17H2,1-4H3,(H,28,32)(H,29,31)/b18-14+,22-9+
InChIKeyVVSNWTWMLVABOI-ARAODSLZSA-N
MW480.48 g/mol
LogP4.85
Rot. Bonds8

About N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide

N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide (PubChem CID 146617337) has the molecular formula C25H35Cl2N3O2 and a molecular weight of 480.48 g/mol. Its IUPAC name is N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide.

Molecular Properties

Compound NameN-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide
PubChem CID146617337
Molecular FormulaC25H35Cl2N3O2
Molecular Weight480.48 g/mol
Exact Mass479.21
IUPAC NameN-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide
SMILESC/C(Cl)=C\C(Cl)=C/Cc1cccc(C(=O)NCC2CCN(CC(=O)NC(C)(C)C)CC2)c1
InChIInChI=1S/C25H35Cl2N3O2/c1-18(26)14-22(27)9-8-19-6-5-7-21(15-19)24(32)28-16-20-10-12-30(13-11-20)17-23(31)29-25(2,3)4/h5-7,9,14-15,20H,8,10-13,16-17H2,1-4H3,(H,28,32)(H,29,31)/b18-14+,22-9+
InChIKeyVVSNWTWMLVABOI-ARAODSLZSA-N
XLogP4.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-(iodomethyl)-5-(trifluoromethyl)benzamide
CID 89410604
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 44540145
N-tert-butyl-2-[4-[[(3-hydroxyphenyl)methylamino]methyl]piperidin-1-yl]acetamide
CID 71975773
3,5-dichloro-N-[[1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidin-4-yl]methyl]benzamide
CID 170152750
3-fluoro-N-[[1-(2-oxoethyl)piperidin-4-yl]methyl]benzamide
CID 134423135
N-[(1-benzylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 16895714
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 170153352
2-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859764
N-[[1-[2-(tert-butylamino)-2-oxoethyl]-2,2,6,6-tetradeuteriopiperidin-4-yl]methyl]-3-chloro-5-fluorobenzamide
CID 170676046
N-[[1-[3-(tert-butylamino)-2-oxopropyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]benzamide
CID 134423107
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
2-[4-(acetamidomethyl)piperidin-1-yl]-N-benzylacetamide
CID 60510811

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide?
The IUPAC name of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide (CID 146617337) is N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide.
What is the SMILES notation for N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide?
The canonical SMILES for N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide is C/C(Cl)=C\C(Cl)=C/Cc1cccc(C(=O)NCC2CCN(CC(=O)NC(C)(C)C)CC2)c1.
What is the InChIKey of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide?
The InChIKey is VVSNWTWMLVABOI-ARAODSLZSA-N. The full InChI is InChI=1S/C25H35Cl2N3O2/c1-18(26)14-22(27)9-8-19-6-5-7-21(15-19)24(32)28-16-20-10-12-30(13-11-20)17-23(31)29-25(2,3)4/h5-7,9,14-15,20H,8,10-13,16-17H2,1-4H3,(H,28,32)(H,29,31)/b18-14+,22-9+.
What are the key properties of N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide?
N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide has a molecular weight of 480.48 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(tert-butylamino)-2-oxoethyl]piperidin-4-yl]methyl]-3-[(2E,4E)-3,5-dichlorohexa-2,4-dienyl]benzamide is sourced from PubChem (CID 146617337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).