(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C17H26N4O5 — CID 97221210

IUPAC(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCN([C@H](C)CO)CC1
InChIInChI=1S/C17H26N4O5/c1-12(11-22)19-6-8-20(9-7-19)13(2)17(23)18-15-10-14(21(24)25)4-5-16(15)26-3/h4-5,10,12-13,22H,6-9,11H2,1-3H3,(H,18,23)/t12-,13-/m1/s1
InChIKeySHCZFPGBEHKIOQ-CHWSQXEVSA-N
MW366.42 g/mol
LogP0.93
Rot. Bonds7

About (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 97221210) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID97221210
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Name(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCN([C@H](C)CO)CC1
InChIInChI=1S/C17H26N4O5/c1-12(11-22)19-6-8-20(9-7-19)13(2)17(23)18-15-10-14(21(24)25)4-5-16(15)26-3/h4-5,10,12-13,22H,6-9,11H2,1-3H3,(H,18,23)/t12-,13-/m1/s1
InChIKeySHCZFPGBEHKIOQ-CHWSQXEVSA-N
XLogP0.93
TPSA108.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
2-[4-(azepan-1-ylmethyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55852386
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propanamide
CID 47535135
1-[4-[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 167805562
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55494767
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 41093099
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 42916724
N-(2-methoxy-5-nitrophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]propanamide
CID 55849949
2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55842357

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 97221210) is (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCN([C@H](C)CO)CC1.
What is the InChIKey of (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is SHCZFPGBEHKIOQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-12(11-22)19-6-8-20(9-7-19)13(2)17(23)18-15-10-14(21(24)25)4-5-16(15)26-3/h4-5,10,12-13,22H,6-9,11H2,1-3H3,(H,18,23)/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 366.42 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 97221210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).