1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone

C34H49Cl2N3O2 — CID 59108496

IUPAC1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone
SMILESCc1cc(C)cc(CC(=O)N2CCCC(CCN3CCC(C(C)(C)OCN(C)C)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C34H49Cl2N3O2/c1-25-18-26(2)20-27(19-25)21-32(40)39-14-7-12-34(23-39,29-8-9-30(35)31(36)22-29)13-17-38-15-10-28(11-16-38)33(3,4)41-24-37(5)6/h8-9,18-20,22,28H,7,10-17,21,23-24H2,1-6H3
InChIKeyRYANZZRKSZGGRV-UHFFFAOYSA-N
MW602.69 g/mol
LogP7.13
Rot. Bonds10

About 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone

1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone (PubChem CID 59108496) has the molecular formula C34H49Cl2N3O2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone
PubChem CID59108496
Molecular FormulaC34H49Cl2N3O2
Molecular Weight602.69 g/mol
Exact Mass601.32
IUPAC Name1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone
SMILESCc1cc(C)cc(CC(=O)N2CCCC(CCN3CCC(C(C)(C)OCN(C)C)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C34H49Cl2N3O2/c1-25-18-26(2)20-27(19-25)21-32(40)39-14-7-12-34(23-39,29-8-9-30(35)31(36)22-29)13-17-38-15-10-28(11-16-38)33(3,4)41-24-37(5)6/h8-9,18-20,22,28H,7,10-17,21,23-24H2,1-6H3
InChIKeyRYANZZRKSZGGRV-UHFFFAOYSA-N
XLogP7.13
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone (CID 59108496) is 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone is Cc1cc(C)cc(CC(=O)N2CCCC(CCN3CCC(C(C)(C)OCN(C)C)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone?
The InChIKey is RYANZZRKSZGGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49Cl2N3O2/c1-25-18-26(2)20-27(19-25)21-32(40)39-14-7-12-34(23-39,29-8-9-30(35)31(36)22-29)13-17-38-15-10-28(11-16-38)33(3,4)41-24-37(5)6/h8-9,18-20,22,28H,7,10-17,21,23-24H2,1-6H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone?
1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone has a molecular weight of 602.69 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[2-[(dimethylamino)methoxy]propan-2-yl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3,5-dimethylphenyl)ethanone is sourced from PubChem (CID 59108496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).