N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide

C26H36ClN3O3 — CID 66525660

IUPACN-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C26H36ClN3O3/c1-5-32-24-15-19(9-12-23(24)33-18-25(31)29-26(2,3)4)17-28-20-10-11-22(21(27)16-20)30-13-7-6-8-14-30/h9-12,15-16,28H,5-8,13-14,17-18H2,1-4H3,(H,29,31)
InChIKeyYDLSPBBXVPASSK-UHFFFAOYSA-N
MW474.05 g/mol
LogP5.63
Rot. Bonds9

About N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide

N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 66525660) has the molecular formula C26H36ClN3O3 and a molecular weight of 474.05 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide
PubChem CID66525660
Molecular FormulaC26H36ClN3O3
Molecular Weight474.05 g/mol
Exact Mass473.24
IUPAC NameN-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide
SMILESCCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C26H36ClN3O3/c1-5-32-24-15-19(9-12-23(24)33-18-25(31)29-26(2,3)4)17-28-20-10-11-22(21(27)16-20)30-13-7-6-8-14-30/h9-12,15-16,28H,5-8,13-14,17-18H2,1-4H3,(H,29,31)
InChIKeyYDLSPBBXVPASSK-UHFFFAOYSA-N
XLogP5.63
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544641
N-tert-butyl-2-[4-[(3-chloro-4-methylanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525764
2-[4-[(3-chloro-4-methylanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126273143
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17058539
N-[4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66525577
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
N-tert-butyl-2-[2-ethoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenoxy]acetamide
CID 4722934
N-tert-butyl-2-[2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
3-chloro-N-[[3-ethoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
CID 66538845
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
2-[4-[(3-chloroanilino)methyl]-2-ethoxyphenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 3920331
2-[4-[[4-(4-benzylpiperazin-1-yl)anilino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 19644592

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide (CID 66525660) is N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(CNc2ccc(N3CCCCC3)c(Cl)c2)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide?
The InChIKey is YDLSPBBXVPASSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O3/c1-5-32-24-15-19(9-12-23(24)33-18-25(31)29-26(2,3)4)17-28-20-10-11-22(21(27)16-20)30-13-7-6-8-14-30/h9-12,15-16,28H,5-8,13-14,17-18H2,1-4H3,(H,29,31).
What are the key properties of N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide?
N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 474.05 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(3-chloro-4-piperidin-1-ylanilino)methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 66525660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).