1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one

C25H33ClN2O2 — CID 19081989

IUPAC1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one
SMILESCc1cc(C)cc(COc2cc(N)c(Cl)cc2C(=O)CCCCN2CCCCC2)c1
InChIInChI=1S/C25H33ClN2O2/c1-18-12-19(2)14-20(13-18)17-30-25-16-23(27)22(26)15-21(25)24(29)8-4-7-11-28-9-5-3-6-10-28/h12-16H,3-11,17,27H2,1-2H3
InChIKeyJDKLLSLGWWSSLK-UHFFFAOYSA-N
MW429.00 g/mol
LogP5.96
Rot. Bonds9

About 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one

1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one (PubChem CID 19081989) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one
PubChem CID19081989
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one
SMILESCc1cc(C)cc(COc2cc(N)c(Cl)cc2C(=O)CCCCN2CCCCC2)c1
InChIInChI=1S/C25H33ClN2O2/c1-18-12-19(2)14-20(13-18)17-30-25-16-23(27)22(26)15-21(25)24(29)8-4-7-11-28-9-5-3-6-10-28/h12-16H,3-11,17,27H2,1-2H3
InChIKeyJDKLLSLGWWSSLK-UHFFFAOYSA-N
XLogP5.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.00
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-amino-5-chloro-2-propoxyphenyl)-5-piperidin-1-ylpentan-1-one
CID 19081864
1-[5-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-oxopentyl]piperidine-4-carboxamide;hydrochloride
CID 19081946
1-[5-(4-amino-5-chloro-2-methoxyphenyl)-5-oxopentyl]piperidine-4-carboxamide
CID 19081936
1-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-5-(dimethylamino)pentan-1-one
CID 19081840
1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54134495
1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54177221
1-(4-amino-5-chloro-2-ethoxyphenyl)-5-piperidin-1-ylpentan-2-one
CID 67740745
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride
CID 19081841
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
CID 19081962
4-[3-[4-amino-5-chloro-2-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-oxopropyl]-1-[2-(dimethylsulfamoylamino)ethyl]piperidine;hydrochloride
CID 23202535
1-(2-aminophenyl)-6-piperidin-1-ylhexan-1-one
CID 54276686
1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050177

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one?
The IUPAC name of 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one (CID 19081989) is 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one.
What is the SMILES notation for 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one?
The canonical SMILES for 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one is Cc1cc(C)cc(COc2cc(N)c(Cl)cc2C(=O)CCCCN2CCCCC2)c1.
What is the InChIKey of 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one?
The InChIKey is JDKLLSLGWWSSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-18-12-19(2)14-20(13-18)17-30-25-16-23(27)22(26)15-21(25)24(29)8-4-7-11-28-9-5-3-6-10-28/h12-16H,3-11,17,27H2,1-2H3.
What are the key properties of 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one?
1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one has a molecular weight of 429.00 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one is sourced from PubChem (CID 19081989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).