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

C19H22ClN4O4+ — CID 2508308

IUPAC(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C19H21ClN4O4/c1-13(19(26)21-16-12-14(24(27)28)6-7-15(16)20)22-8-10-23(11-9-22)17-4-2-3-5-18(17)25/h2-7,12-13,25H,8-11H2,1H3,(H,21,26)/p+1/t13-/m1/s1
InChIKeyKIRYUFFBMRZPFG-CYBMUJFWSA-O
MW405.86 g/mol
LogP1.69
Rot. Bonds5

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

(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 2508308) 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-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID2508308
Molecular FormulaC19H22ClN4O4+
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C19H21ClN4O4/c1-13(19(26)21-16-12-14(24(27)28)6-7-15(16)20)22-8-10-23(11-9-22)17-4-2-3-5-18(17)25/h2-7,12-13,25H,8-11H2,1H3,(H,21,26)/p+1/t13-/m1/s1
InChIKeyKIRYUFFBMRZPFG-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'}

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Related Compounds

(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 2518469
(2S)-N-(2-chloro-4-nitrophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 7774728
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2512145
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9432557
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8725383
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9444874
(2S)-N-(2,5-difluorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9432663
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2S)-N-(2,4-dichlorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]propanamide
CID 8726397
(2S)-N-(2,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 2088438

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 2508308) is (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of (2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is KIRYUFFBMRZPFG-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H21ClN4O4/c1-13(19(26)21-16-12-14(24(27)28)6-7-15(16)20)22-8-10-23(11-9-22)17-4-2-3-5-18(17)25/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-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2-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-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 2508308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).