N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide

C21H27N5O3 — CID 38336402

IUPACN-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide
SMILESCC(C)[C@@H](CNC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)c1ccccc1
InChIInChI=1S/C21H27N5O3/c1-16(2)19(17-6-4-3-5-7-17)15-23-21(27)25-12-10-24(11-13-25)18-8-9-20(22-14-18)26(28)29/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,23,27)/t19-/m1/s1
InChIKeySVBHGJPNRIZFPN-LJQANCHMSA-N
MW397.48 g/mol
LogP3.26
Rot. Bonds6

About N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide

N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 38336402) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide
PubChem CID38336402
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide
SMILESCC(C)[C@@H](CNC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)c1ccccc1
InChIInChI=1S/C21H27N5O3/c1-16(2)19(17-6-4-3-5-7-17)15-23-21(27)25-12-10-24(11-13-25)18-8-9-20(22-14-18)26(28)29/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,23,27)/t19-/m1/s1
InChIKeySVBHGJPNRIZFPN-LJQANCHMSA-N
XLogP3.26
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.26
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

N-[(2S)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide
CID 38336405
methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
CID 28526505
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
methyl 2-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]acetate
CID 47027590
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
CID 79608617
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
N-[(2S)-3-methyl-2-phenylbutyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 35015141
2,6-dimethyl-N-(3-methyl-2-phenylbutyl)morpholine-4-carboxamide
CID 86984625
2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526630
1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione
CID 47035344
1-methyl-N-(3-methyl-2-phenylbutyl)pyrazole-4-carboxamide
CID 86981269
4-(6-nitro-3-pyridinyl)-N-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazine-1-carboxamide
CID 47033951

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide (CID 38336402) is N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide is CC(C)[C@@H](CNC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)c1ccccc1.
What is the InChIKey of N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is SVBHGJPNRIZFPN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16(2)19(17-6-4-3-5-7-17)15-23-21(27)25-12-10-24(11-13-25)18-8-9-20(22-14-18)26(28)29/h3-9,14,16,19H,10-13,15H2,1-2H3,(H,23,27)/t19-/m1/s1.
What are the key properties of N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide?
N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-2-phenylbutyl]-4-(6-nitro-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 38336402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).