(2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide

C22H27N5O4 — CID 7451750

IUPAC(2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide
SMILESCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N5O4/c1-15-5-3-6-17(13-15)14-19(24-16(2)28)22(29)25-18-8-11-26(12-9-18)21-20(27(30)31)7-4-10-23-21/h3-7,10,13,18-19H,8-9,11-12,14H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyAOAZEXIQQLXVMY-IBGZPJMESA-N
MW425.49 g/mol
LogP2.13
Rot. Bonds7

About (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide

(2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide (PubChem CID 7451750) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide
PubChem CID7451750
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide
SMILESCC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N5O4/c1-15-5-3-6-17(13-15)14-19(24-16(2)28)22(29)25-18-8-11-26(12-9-18)21-20(27(30)31)7-4-10-23-21/h3-7,10,13,18-19H,8-9,11-12,14H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyAOAZEXIQQLXVMY-IBGZPJMESA-N
XLogP2.13
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide?
The IUPAC name of (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide (CID 7451750) is (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide is CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide?
The InChIKey is AOAZEXIQQLXVMY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O4/c1-15-5-3-6-17(13-15)14-19(24-16(2)28)22(29)25-18-8-11-26(12-9-18)21-20(27(30)31)7-4-10-23-21/h3-7,10,13,18-19H,8-9,11-12,14H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide?
(2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide has a molecular weight of 425.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(3-methylphenyl)-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 7451750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).