2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide

C29H35Cl4N3O3 — CID 18677182

IUPAC2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(Cl)cc(Cl)c3)CCO2)CC1
InChIInChI=1S/C29H35Cl4N3O3/c1-28(2,27(34)38)20-5-8-35(9-6-20)10-7-29(21-3-4-24(32)25(33)16-21)18-36(11-12-39-29)26(37)15-19-13-22(30)17-23(31)14-19/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,34,38)
InChIKeyHCNPGMYUKUDQOJ-UHFFFAOYSA-N
MW615.43 g/mol
LogP6.21
Rot. Bonds8

About 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide

2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide (PubChem CID 18677182) has the molecular formula C29H35Cl4N3O3 and a molecular weight of 615.43 g/mol. Its IUPAC name is 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide
PubChem CID18677182
Molecular FormulaC29H35Cl4N3O3
Molecular Weight615.43 g/mol
Exact Mass613.14
IUPAC Name2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(Cl)cc(Cl)c3)CCO2)CC1
InChIInChI=1S/C29H35Cl4N3O3/c1-28(2,27(34)38)20-5-8-35(9-6-20)10-7-29(21-3-4-24(32)25(33)16-21)18-36(11-12-39-29)26(37)15-19-13-22(30)17-23(31)14-19/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,34,38)
InChIKeyHCNPGMYUKUDQOJ-UHFFFAOYSA-N
XLogP6.21
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.43
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide?
The IUPAC name of 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide (CID 18677182) is 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide is CC(C)(C(N)=O)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Cc3cc(Cl)cc(Cl)c3)CCO2)CC1.
What is the InChIKey of 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide?
The InChIKey is HCNPGMYUKUDQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl4N3O3/c1-28(2,27(34)38)20-5-8-35(9-6-20)10-7-29(21-3-4-24(32)25(33)16-21)18-36(11-12-39-29)26(37)15-19-13-22(30)17-23(31)14-19/h3-4,13-14,16-17,20H,5-12,15,18H2,1-2H3,(H2,34,38).
What are the key properties of 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide?
2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide has a molecular weight of 615.43 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dichlorophenyl)acetyl]morpholin-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 18677182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).