N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride

C32H38Cl3N3O4 — CID 21200580

IUPACN-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1.Cl.O
InChIInChI=1S/C32H35Cl2N3O3.ClH.H2O/c1-24(38)35-31(26-10-6-3-7-11-26)14-17-36(18-15-31)19-16-32(27-12-13-28(33)29(34)22-27)23-37(20-21-40-32)30(39)25-8-4-2-5-9-25;;/h2-13,22H,14-21,23H2,1H3,(H,35,38);1H;1H2
InChIKeyMKNXOEDWWCXCGK-UHFFFAOYSA-N
MW635.03 g/mol
LogP5.48
Rot. Bonds7

About N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride

N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride (PubChem CID 21200580) has the molecular formula C32H38Cl3N3O4 and a molecular weight of 635.03 g/mol. Its IUPAC name is N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride
PubChem CID21200580
Molecular FormulaC32H38Cl3N3O4
Molecular Weight635.03 g/mol
Exact Mass633.19
IUPAC NameN-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride
SMILESCC(=O)NC1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1.Cl.O
InChIInChI=1S/C32H35Cl2N3O3.ClH.H2O/c1-24(38)35-31(26-10-6-3-7-11-26)14-17-36(18-15-31)19-16-32(27-12-13-28(33)29(34)22-27)23-37(20-21-40-32)30(39)25-8-4-2-5-9-25;;/h2-13,22H,14-21,23H2,1H3,(H,35,38);1H;1H2
InChIKeyMKNXOEDWWCXCGK-UHFFFAOYSA-N
XLogP5.48
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2R)-4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 46919619
N-[1-[2-[4-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-oxomorpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide
CID 67013731
1-[2-[4-benzoyl-2-(3,4-difluorophenyl)morpholin-2-yl]ethyl]-N',N'-dimethyl-4-phenylpiperidine-4-carbohydrazide;dihydrochloride
CID 21200622
N-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide;hydrate;hydrochloride
CID 139678217
[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 21300148
1-[2-[4-(2,3-dichlorobenzoyl)-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 10168683
2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride
CID 22741788
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
CID 67422380
3-[4-[[1-[2-[(3S)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]piperazin-1-yl]propanoic acid
CID 70204468
N-[1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]oxyethyl]-4-phenylpiperidin-4-yl]acetamide;hydrochloride
CID 19692485
ethyl 4-[[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamoyl]morpholine-2-carboxylate
CID 70204443
2-[(2S)-1'-[2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxy-N-(3-hydroxypropyl)acetamide;hydrochloride
CID 87780337

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride?
The IUPAC name of N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride (CID 21200580) is N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride.
What is the SMILES notation for N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride?
The canonical SMILES for N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride is CC(=O)NC1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1.Cl.O.
What is the InChIKey of N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride?
The InChIKey is MKNXOEDWWCXCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N3O3.ClH.H2O/c1-24(38)35-31(26-10-6-3-7-11-26)14-17-36(18-15-31)19-16-32(27-12-13-28(33)29(34)22-27)23-37(20-21-40-32)30(39)25-8-4-2-5-9-25;;/h2-13,22H,14-21,23H2,1H3,(H,35,38);1H;1H2.
What are the key properties of N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride?
N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride has a molecular weight of 635.03 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-benzoyl-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride is sourced from PubChem (CID 21200580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).