(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide

C19H22ClN4O4+ — CID 2518469

IUPAC(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C19H21ClN4O4/c1-13(19(26)21-18-12-15(24(27)28)4-7-17(18)20)22-8-10-23(11-9-22)14-2-5-16(25)6-3-14/h2-7,12-13,25H,8-11H2,1H3,(H,21,26)/p+1/t13-/m1/s1
InChIKeyWPDMFZCUBMKEQO-CYBMUJFWSA-O
MW405.86 g/mol
LogP1.69
Rot. Bonds5

About (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 2518469) has the molecular formula C19H22ClN4O4+ and a molecular weight of 405.86 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID2518469
Molecular FormulaC19H22ClN4O4+
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH+]1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C19H21ClN4O4/c1-13(19(26)21-18-12-15(24(27)28)4-7-17(18)20)22-8-10-23(11-9-22)14-2-5-16(25)6-3-14/h2-7,12-13,25H,8-11H2,1H3,(H,21,26)/p+1/t13-/m1/s1
InChIKeyWPDMFZCUBMKEQO-CYBMUJFWSA-O
XLogP1.69
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2508308
(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 7390067
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2512145
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276854
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 7774728
(2R)-N-(2-acetylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9276895
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
(2R)-N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 8023654
N-(2-chloro-4-nitrophenyl)-2-(4-morpholin-4-ylanilino)propanamide
CID 4793201
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
(2S)-2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 2483461
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 42996447

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 2518469) is (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH+]1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is WPDMFZCUBMKEQO-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H21ClN4O4/c1-13(19(26)21-18-12-15(24(27)28)4-7-17(18)20)22-8-10-23(11-9-22)14-2-5-16(25)6-3-14/h2-7,12-13,25H,8-11H2,1H3,(H,21,26)/p+1/t13-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 405.86 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 2518469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).