N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide

C18H23ClIN3O3 — CID 176855027

IUPACN-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1
InChIInChI=1S/C18H23ClIN3O3/c1-3-17(24)22-10-12-4-6-23(7-5-12)18(25)11-21-15-9-14(20)13(19)8-16(15)26-2/h3,8-9,12,21H,1,4-7,10-11H2,2H3,(H,22,24)
InChIKeyLCHCCTHBDBDMBB-UHFFFAOYSA-N
MW491.76 g/mol
LogP2.91
Rot. Bonds7

About N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide

N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 176855027) has the molecular formula C18H23ClIN3O3 and a molecular weight of 491.76 g/mol. Its IUPAC name is N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide
PubChem CID176855027
Molecular FormulaC18H23ClIN3O3
Molecular Weight491.76 g/mol
Exact Mass491.05
IUPAC NameN-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1
InChIInChI=1S/C18H23ClIN3O3/c1-3-17(24)22-10-12-4-6-23(7-5-12)18(25)11-21-15-9-14(20)13(19)8-16(15)26-2/h3,8-9,12,21H,1,4-7,10-11H2,2H3,(H,22,24)
InChIKeyLCHCCTHBDBDMBB-UHFFFAOYSA-N
XLogP2.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.76
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-[2-[4-chloro-5-(4-chlorophenyl)-2-methoxyanilino]acetyl]piperidin-4-yl]prop-2-en-1-one
CID 134599273
1-[4-[2-(4,5-dichloro-2-methoxyanilino)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819730
1-[3-[4-[2-[4-chloro-2-methoxy-5-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279951
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methoxyanilino)ethanone
CID 119644996
N-[1-[2-(4-chloro-5-methoxy-2-methylanilino)acetyl]piperidin-4-yl]ethenesulfonamide
CID 123618131
N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane
CID 142573040
1-(4-aminopiperidin-1-yl)-2-(2-methoxyanilino)ethanone
CID 119373605
1-[4-[2-[4-chloro-5-(2,5-dichlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]-4-(dimethylamino)butan-1-one
CID 134605304
2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 39964978
3-(4-chloro-2,5-dimethoxyanilino)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014463
1-(4-methylpiperidin-1-yl)-2-(3,4,5-trimethoxyanilino)ethanone
CID 108993787

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide (CID 176855027) is N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide is C=CC(=O)NCC1CCN(C(=O)CNc2cc(I)c(Cl)cc2OC)CC1.
What is the InChIKey of N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is LCHCCTHBDBDMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClIN3O3/c1-3-17(24)22-10-12-4-6-23(7-5-12)18(25)11-21-15-9-14(20)13(19)8-16(15)26-2/h3,8-9,12,21H,1,4-7,10-11H2,2H3,(H,22,24).
What are the key properties of N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide?
N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 491.76 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 176855027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).