N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide

C21H28ClN3O3 — CID 66531427

IUPACN-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNCc2cccnc2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H28ClN3O3/c1-5-27-18-9-16(13-24-12-15-7-6-8-23-11-15)17(22)10-19(18)28-14-20(26)25-21(2,3)4/h6-11,24H,5,12-14H2,1-4H3,(H,25,26)
InChIKeyIDWPNMUUYAFPLL-UHFFFAOYSA-N
MW405.93 g/mol
LogP3.72
Rot. Bonds9

About N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide

N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide (PubChem CID 66531427) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
PubChem CID66531427
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC NameN-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide
SMILESCCOc1cc(CNCc2cccnc2)c(Cl)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C21H28ClN3O3/c1-5-27-18-9-16(13-24-12-15-7-6-8-23-11-15)17(22)10-19(18)28-14-20(26)25-21(2,3)4/h6-11,24H,5,12-14H2,1-4H3,(H,25,26)
InChIKeyIDWPNMUUYAFPLL-UHFFFAOYSA-N
XLogP3.72
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66532878
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66530812
2-[[4-[2-(tert-butylamino)-2-oxoethoxy]-2-chloro-5-ethoxyphenyl]methylamino]acetic acid
CID 66531363
N-tert-butyl-2-[4-(butylaminomethyl)-5-chloro-2-ethoxyphenoxy]acetamide
CID 66531408
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]acetamide
CID 66531361
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 66531420
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66531577
N-tert-butyl-2-[5-chloro-4-[[2-(dimethylamino)ethylamino]methyl]-2-ethoxyphenoxy]acetamide
CID 66537655
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54855342
N-tert-butyl-2-[1-[(pyridin-3-ylmethylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053647
N-tert-butyl-2-[2-ethoxy-4-[(pyridin-4-ylmethylamino)methyl]phenoxy]acetamide;dihydrochloride
CID 163328812
N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66534062

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide (CID 66531427) is N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide is CCOc1cc(CNCc2cccnc2)c(Cl)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide?
The InChIKey is IDWPNMUUYAFPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-5-27-18-9-16(13-24-12-15-7-6-8-23-11-15)17(22)10-19(18)28-14-20(26)25-21(2,3)4/h6-11,24H,5,12-14H2,1-4H3,(H,25,26).
What are the key properties of N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide?
N-tert-butyl-2-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide has a molecular weight of 405.93 g/mol, XLogP of 3.72, 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-[5-chloro-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 66531427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).