N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide

C22H30ClN3O4 — CID 66531361

IUPACN-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNCCOc2ccccn2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H30ClN3O4/c1-5-28-18-12-16(14-24-10-11-29-21-8-6-7-9-25-21)17(23)13-19(18)30-15-20(27)26-22(2,3)4/h6-9,12-13,24H,5,10-11,14-15H2,1-4H3,(H,26,27)
InChIKeyOYWGWPVJZADOTP-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.60
Rot. Bonds11

About N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide

N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide (PubChem CID 66531361) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide
PubChem CID66531361
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC NameN-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNCCOc2ccccn2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C22H30ClN3O4/c1-5-28-18-12-16(14-24-10-11-29-21-8-6-7-9-25-21)17(23)13-19(18)30-15-20(27)26-22(2,3)4/h6-9,12-13,24H,5,10-11,14-15H2,1-4H3,(H,26,27)
InChIKeyOYWGWPVJZADOTP-UHFFFAOYSA-N
XLogP3.60
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[4-(butylaminomethyl)-5-chloro-2-ethoxyphenoxy]acetamide
CID 66531408
N-tert-butyl-2-[5-chloro-4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 66537655
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
CID 66531427
2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid
CID 66531363
2-[5-chloro-2-methoxy-4-[(3-pyridin-2-yloxypropylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66530324
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 66531420
N-[(2-bromo-4,5-diethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66533905
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(octylamino)methyl]phenoxy]acetamide
CID 66529702
N-tert-butyl-2-[5-chloro-2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 66529803
4-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66540843
N-tert-butyl-2-[5-chloro-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-methoxyphenoxy]acetamide
CID 66529776
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine;hydrochloride
CID 132897324

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide (CID 66531361) is N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide is CCOc1cc(CNCCOc2ccccn2)c(Cl)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide?
The InChIKey is OYWGWPVJZADOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-5-28-18-12-16(14-24-10-11-29-21-8-6-7-9-25-21)17(23)13-19(18)30-15-20(27)26-22(2,3)4/h6-9,12-13,24H,5,10-11,14-15H2,1-4H3,(H,26,27).
What are the key properties of N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide?
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide has a molecular weight of 435.95 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 66531361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).