1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide

C22H24N4O5 — CID 41445973

IUPAC1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O5/c1-15-7-8-17(13-19(15)26(30)31)21(28)23-14-20(27)25-11-9-16(10-12-25)22(29)24-18-5-3-2-4-6-18/h2-8,13,16H,9-12,14H2,1H3,(H,23,28)(H,24,29)
InChIKeyKQJOLSVWVWVKJI-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.51
Rot. Bonds6

About 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide

1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 41445973) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
PubChem CID41445973
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H24N4O5/c1-15-7-8-17(13-19(15)26(30)31)21(28)23-14-20(27)25-11-9-16(10-12-25)22(29)24-18-5-3-2-4-6-18/h2-8,13,16H,9-12,14H2,1H3,(H,23,28)(H,24,29)
InChIKeyKQJOLSVWVWVKJI-UHFFFAOYSA-N
XLogP2.51
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

1-[2-[(4-chlorobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 26462507
1-[2-[(3-chlorobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide
CID 55397777
4-methylsulfanyl-3-nitro-N-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzamide
CID 119041016
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618
1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]-N-phenylpiperidine-4-carboxamide
CID 26462515
4-methyl-3-nitro-N-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]benzamide
CID 42394048
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499358
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 60535612
N-[2-(2-fluorophenyl)ethyl]-1-[2-[(3-nitrobenzoyl)amino]acetyl]piperidine-4-carboxamide
CID 55848032
1-ethylsulfonyl-N-(4-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 18200116
5-methyl-1-[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]piperidine-3-carboxylic acid
CID 122117427

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide (CID 41445973) is 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide is Cc1ccc(C(=O)NCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is KQJOLSVWVWVKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-15-7-8-17(13-19(15)26(30)31)21(28)23-14-20(27)25-11-9-16(10-12-25)22(29)24-18-5-3-2-4-6-18/h2-8,13,16H,9-12,14H2,1H3,(H,23,28)(H,24,29).
What are the key properties of 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide?
1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 424.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-3-nitrobenzoyl)amino]acetyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 41445973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).