2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride

C20H27Cl2N2O3- — CID 21233301

IUPAC2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
SMILESCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCC(N)=O.[Cl-]
InChIInChI=1S/C20H27ClN2O3.ClH/c1-25-17-6-15(5-16(21)19(17)26-11-18(22)24)10-23-20-7-12-2-13(8-20)4-14(3-12)9-20;/h5-6,12-14,23H,2-4,7-11H2,1H3,(H2,22,24);1H/p-1
InChIKeyVNLDHWDMSHLGEC-UHFFFAOYSA-M
MW414.35 g/mol
LogP0.28
Rot. Bonds7

About 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride

2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride (PubChem CID 21233301) has the molecular formula C20H27Cl2N2O3- and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride.

Molecular Properties

Compound Name2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
PubChem CID21233301
Molecular FormulaC20H27Cl2N2O3-
Molecular Weight414.35 g/mol
Exact Mass413.14
IUPAC Name2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride
SMILESCOc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCC(N)=O.[Cl-]
InChIInChI=1S/C20H27ClN2O3.ClH/c1-25-17-6-15(5-16(21)19(17)26-11-18(22)24)10-23-20-7-12-2-13(8-20)4-14(3-12)9-20;/h5-6,12-14,23H,2-4,7-11H2,1H3,(H2,22,24);1H/p-1
InChIKeyVNLDHWDMSHLGEC-UHFFFAOYSA-M
XLogP0.28
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-6-methoxy-4-[[(1-methylcyclohexyl)amino]methyl]phenoxy]acetamide
CID 119113223
2-[2-chloro-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]acetamide
CID 4720907
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]adamantan-1-amine
CID 4717208
2-[2-chloro-4-[(cyclobutylmethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 43298481
(5S,7R)-3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]adamantan-1-ol
CID 27866400
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]adamantan-1-amine
CID 4721798
2-[2-chloro-6-methoxy-4-[[(1-methylcyclopropyl)methylamino]methyl]phenoxy]acetamide
CID 103724240
2-[4-[(benzylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4721633
3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol
CID 17216601
2-[2-chloro-6-methoxy-4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenoxy]acetamide
CID 119122825
2-[2-chloro-4-[(2,2-difluoroethylamino)methyl]-6-methoxyphenoxy]acetamide
CID 115405747
2-[2-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenoxy]acetamide
CID 834045

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride?
The IUPAC name of 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride (CID 21233301) is 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride.
What is the SMILES notation for 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride?
The canonical SMILES for 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride is COc1cc(CNC23CC4CC(CC(C4)C2)C3)cc(Cl)c1OCC(N)=O.[Cl-].
What is the InChIKey of 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride?
The InChIKey is VNLDHWDMSHLGEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27ClN2O3.ClH/c1-25-17-6-15(5-16(21)19(17)26-11-18(22)24)10-23-20-7-12-2-13(8-20)4-14(3-12)9-20;/h5-6,12-14,23H,2-4,7-11H2,1H3,(H2,22,24);1H/p-1.
What are the key properties of 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride?
2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride has a molecular weight of 414.35 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-adamantylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide chloride is sourced from PubChem (CID 21233301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).