N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide

C22H31Cl2N3O3 — CID 69319223

IUPACN-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H31Cl2N3O3/c1-15(28)6-4-3-5-7-20(26-21(29)16-8-10-27(2)11-9-16)22(30)25-19-13-17(23)12-18(24)14-19/h12-14,16,20H,3-11H2,1-2H3,(H,25,30)(H,26,29)/t20-/m0/s1
InChIKeyVPKWPBASSWTJJC-FQEVSTJZSA-N
MW456.41 g/mol
LogP4.30
Rot. Bonds10

About N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide

N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 69319223) has the molecular formula C22H31Cl2N3O3 and a molecular weight of 456.41 g/mol. Its IUPAC name is N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide
PubChem CID69319223
Molecular FormulaC22H31Cl2N3O3
Molecular Weight456.41 g/mol
Exact Mass455.17
IUPAC NameN-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H31Cl2N3O3/c1-15(28)6-4-3-5-7-20(26-21(29)16-8-10-27(2)11-9-16)22(30)25-19-13-17(23)12-18(24)14-19/h12-14,16,20H,3-11H2,1-2H3,(H,25,30)(H,26,29)/t20-/m0/s1
InChIKeyVPKWPBASSWTJJC-FQEVSTJZSA-N
XLogP4.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide (CID 69319223) is N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide?
The InChIKey is VPKWPBASSWTJJC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31Cl2N3O3/c1-15(28)6-4-3-5-7-20(26-21(29)16-8-10-27(2)11-9-16)22(30)25-19-13-17(23)12-18(24)14-19/h12-14,16,20H,3-11H2,1-2H3,(H,25,30)(H,26,29)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide?
N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 456.41 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,5-dichloroanilino)-1,8-dioxononan-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 69319223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).