4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

C30H45ClN4O2 — CID 10186687

IUPAC4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C30H45ClN4O2/c1-2-3-4-5-6-7-18-33-30(37)35-20-16-28(17-21-35)34-27-13-11-24(12-14-27)15-19-32-23-29(36)25-9-8-10-26(31)22-25/h8-14,22,28-29,32,34,36H,2-7,15-21,23H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyGMHPVSLVHCCFRS-LJAQVGFWSA-N
MW529.17 g/mol
LogP6.15
Rot. Bonds15

About 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (PubChem CID 10186687) has the molecular formula C30H45ClN4O2 and a molecular weight of 529.17 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
PubChem CID10186687
Molecular FormulaC30H45ClN4O2
Molecular Weight529.17 g/mol
Exact Mass528.32
IUPAC Name4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
SMILESCCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C30H45ClN4O2/c1-2-3-4-5-6-7-18-33-30(37)35-20-16-28(17-21-35)34-27-13-11-24(12-14-27)15-19-32-23-29(36)25-9-8-10-26(31)22-25/h8-14,22,28-29,32,34,36H,2-7,15-21,23H2,1H3,(H,33,37)/t29-/m0/s1
InChIKeyGMHPVSLVHCCFRS-LJAQVGFWSA-N
XLogP6.15
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.17
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10183401
CID 10185682
CID 10185682
CID 10296855
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CID 10300275
CID 10300275
CID 24897687
CID 24897687
CID 25191769
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CID 44324193
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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide (CID 10186687) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
The InChIKey is GMHPVSLVHCCFRS-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H45ClN4O2/c1-2-3-4-5-6-7-18-33-30(37)35-20-16-28(17-21-35)34-27-13-11-24(12-14-27)15-19-32-23-29(36)25-9-8-10-26(31)22-25/h8-14,22,28-29,32,34,36H,2-7,15-21,23H2,1H3,(H,33,37)/t29-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide?
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide has a molecular weight of 529.17 g/mol, XLogP of 6.15, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide is sourced from PubChem (CID 10186687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).