(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid

C17H22Cl2N4O4 — CID 67220680

IUPAC(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C17H22Cl2N4O4/c18-14-2-1-12(9-15(14)19)20-16(24)22-5-3-21(4-6-22)10-13-11-23(17(25)26)7-8-27-13/h1-2,9,13H,3-8,10-11H2,(H,20,24)(H,25,26)/t13-/m0/s1
InChIKeyVXZAAWCQYFQSME-ZDUSSCGKSA-N
MW417.29 g/mol
LogP2.52
Rot. Bonds3

About (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 67220680) has the molecular formula C17H22Cl2N4O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid
PubChem CID67220680
Molecular FormulaC17H22Cl2N4O4
Molecular Weight417.29 g/mol
Exact Mass416.10
IUPAC Name(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid
SMILESO=C(O)N1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C17H22Cl2N4O4/c18-14-2-1-12(9-15(14)19)20-16(24)22-5-3-21(4-6-22)10-13-11-23(17(25)26)7-8-27-13/h1-2,9,13H,3-8,10-11H2,(H,20,24)(H,25,26)/t13-/m0/s1
InChIKeyVXZAAWCQYFQSME-ZDUSSCGKSA-N
XLogP2.52
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dichlorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carboxamide
CID 51969635
4-[[(2S)-4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]morpholin-2-yl]methyl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 143249802
(2S)-N-(3-chlorophenyl)-2-(morpholin-4-ylmethyl)morpholine-4-carboxamide
CID 92987988
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
2-[[4-[(3-chloro-4-methylphenyl)carbamoyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122073549
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 125165064
4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 60971116
1-[4-[[4-(3,4-dichlorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 42861511
N-(3,4-dichlorophenyl)-4-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11598084
(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013
(2R)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990012
N-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63310216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid (CID 67220680) is (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid is O=C(O)N1CCO[C@@H](CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is VXZAAWCQYFQSME-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22Cl2N4O4/c18-14-2-1-12(9-15(14)19)20-16(24)22-5-3-21(4-6-22)10-13-11-23(17(25)26)7-8-27-13/h1-2,9,13H,3-8,10-11H2,(H,20,24)(H,25,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 417.29 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 67220680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).