N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide

C19H28N4O4 — CID 154618122

IUPACN-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N4O4/c1-4-16(14-6-8-15(9-7-14)23(26)27)18(20-17(24)5-2)19(25)22-12-10-21(3)11-13-22/h6-9,16,18H,4-5,10-13H2,1-3H3,(H,20,24)/t16-,18+/m0/s1
InChIKeyLHVZEUYJYJWKHB-FUHWJXTLSA-N
MW376.46 g/mol
LogP1.76
Rot. Bonds7

About N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide

N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide (PubChem CID 154618122) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide
PubChem CID154618122
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC NameN-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H28N4O4/c1-4-16(14-6-8-15(9-7-14)23(26)27)18(20-17(24)5-2)19(25)22-12-10-21(3)11-13-22/h6-9,16,18H,4-5,10-13H2,1-3H3,(H,20,24)/t16-,18+/m0/s1
InChIKeyLHVZEUYJYJWKHB-FUHWJXTLSA-N
XLogP1.76
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
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

(2S)-1-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)propan-1-one
CID 894794
N-[3-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155024601
N-[(2R)-3-(4-isocyanophenyl)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 167365981
tert-butyl N-[(2R,3S)-4-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-4-oxobutan-2-yl]carbamate
CID 155047059
2-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 162683126
N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
CID 4922670
2-amino-3-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]pentan-1-one
CID 119799635
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-4-nitrobenzamide
CID 7497193
2-(4-methylpiperazin-1-yl)-2-(4-nitrophenyl)ethanamine
CID 82042594
2-methyl-3-(methylamino)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 119799627

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide (CID 154618122) is N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](CC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide?
The InChIKey is LHVZEUYJYJWKHB-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-4-16(14-6-8-15(9-7-14)23(26)27)18(20-17(24)5-2)19(25)22-12-10-21(3)11-13-22/h6-9,16,18H,4-5,10-13H2,1-3H3,(H,20,24)/t16-,18+/m0/s1.
What are the key properties of N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide?
N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide has a molecular weight of 376.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)-1-oxopentan-2-yl]propanamide is sourced from PubChem (CID 154618122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).