2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide

C31H37N5O4 — CID 58651288

About 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide

2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide (PubChem CID 58651288) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
• PubChem CID: 58651288
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(CC[C@H](NC(=O)Nc3ccccc3[N+](=O)[O-])c3ccccc3)CC2)c1
• InChI: InChI=1S/C31H37N5O4/c1-22(2)30(37)32-26-12-8-11-25(21-26)23-15-18-35(19-16-23)20-17-27(24-9-4-3-5-10-24)33-31(38)34-28-13-6-7-14-29(28)36(39)40/h3-14,21-23,27H,15-20H2,1-2H3,(H,32,37)(H2,33,34,38)/t27-/m0/s1
• InChIKey: RWUPXGXTDOILAB-MHZLTWQESA-N
• XLogP: 6.32
• TPSA: 116.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide?

The IUPAC name of 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide (CID 58651288) is 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide.

What is the SMILES notation for 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide?

The canonical SMILES for 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide is CC(C)C(=O)Nc1cccc(C2CCN(CC[C@H](NC(=O)Nc3ccccc3[N+](=O)[O-])c3ccccc3)CC2)c1.

What is the InChIKey of 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide?

The InChIKey is RWUPXGXTDOILAB-MHZLTWQESA-N. The full InChI is InChI=1S/C31H37N5O4/c1-22(2)30(37)32-26-12-8-11-25(21-26)23-15-18-35(19-16-23)20-17-27(24-9-4-3-5-10-24)33-31(38)34-28-13-6-7-14-29(28)36(39)40/h3-14,21-23,27H,15-20H2,1-2H3,(H,32,37)(H2,33,34,38)/t27-/m0/s1.

What are the key properties of 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide?

2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide has a molecular weight of 543.67 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[1-[(3S)-3-[(2-nitrophenyl)carbamoylamino]-3-phenylpropyl]piperidin-4-yl]phenyl]propanamide is sourced from PubChem (CID 58651288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).