1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one

C22H29ClN2O4 — CID 19081840

IUPAC1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one
SMILESCOc1cc(COc2cc(N)c(Cl)cc2C(=O)CCCCN(C)C)cc(OC)c1
InChIInChI=1S/C22H29ClN2O4/c1-25(2)8-6-5-7-21(26)18-12-19(23)20(24)13-22(18)29-14-15-9-16(27-3)11-17(10-15)28-4/h9-13H,5-8,14,24H2,1-4H3
InChIKeyPHIDDUVSNZFBED-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.43
Rot. Bonds11

About 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one

1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one (PubChem CID 19081840) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one.

Molecular Properties

Compound Name1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one
PubChem CID19081840
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one
SMILESCOc1cc(COc2cc(N)c(Cl)cc2C(=O)CCCCN(C)C)cc(OC)c1
InChIInChI=1S/C22H29ClN2O4/c1-25(2)8-6-5-7-21(26)18-12-19(23)20(24)13-22(18)29-14-15-9-16(27-3)11-17(10-15)28-4/h9-13H,5-8,14,24H2,1-4H3
InChIKeyPHIDDUVSNZFBED-UHFFFAOYSA-N
XLogP4.43
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-oxopentyl]piperidine-4-carboxamide;hydrochloride
CID 19081946
4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride
CID 23202535
1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one
CID 19081989
2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
4-amino-5-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxybenzamide
CID 3078817
4-amino-5-chloro-2-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide;hydrochloride
CID 119689180
5-amino-1-(4-amino-5-chloro-2-methoxyphenyl)-5-propyloctan-1-one;hydrochloride
CID 70063453
1-(4-amino-5-chloro-2-propoxyphenyl)-5-piperidin-1-ylpentan-1-one
CID 19081864
5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one
CID 146009620
5-(dimethylamino)-1-(6-methoxynaphthalen-2-yl)pentan-1-one
CID 59200508
1-[5-(4-amino-5-chloro-2-methoxyphenyl)-5-oxopentyl]piperidine-4-carboxamide
CID 19081936
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7875123

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one?
The IUPAC name of 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one (CID 19081840) is 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one.
What is the SMILES notation for 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one?
The canonical SMILES for 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one is COc1cc(COc2cc(N)c(Cl)cc2C(=O)CCCCN(C)C)cc(OC)c1.
What is the InChIKey of 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one?
The InChIKey is PHIDDUVSNZFBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4/c1-25(2)8-6-5-7-21(26)18-12-19(23)20(24)13-22(18)29-14-15-9-16(27-3)11-17(10-15)28-4/h9-13H,5-8,14,24H2,1-4H3.
What are the key properties of 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one?
1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one has a molecular weight of 420.94 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one is sourced from PubChem (CID 19081840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).