N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide

C20H23N5O4 — CID 3220839

IUPACN-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N5O4/c26-19(21-17-7-4-8-18(13-17)25(28)29)14-24-11-9-16(10-12-24)23-20(27)22-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,21,26)(H2,22,23,27)
InChIKeyXYCIDVUPLUOOFC-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.82
Rot. Bonds6

About N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide

N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide (PubChem CID 3220839) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide
PubChem CID3220839
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide
SMILESO=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N5O4/c26-19(21-17-7-4-8-18(13-17)25(28)29)14-24-11-9-16(10-12-24)23-20(27)22-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,21,26)(H2,22,23,27)
InChIKeyXYCIDVUPLUOOFC-UHFFFAOYSA-N
XLogP2.82
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.82
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide (CID 3220839) is N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide is O=C(CN1CCC(NC(=O)Nc2ccccc2)CC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide?
The InChIKey is XYCIDVUPLUOOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c26-19(21-17-7-4-8-18(13-17)25(28)29)14-24-11-9-16(10-12-24)23-20(27)22-15-5-2-1-3-6-15/h1-8,13,16H,9-12,14H2,(H,21,26)(H2,22,23,27).
What are the key properties of N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide?
N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide has a molecular weight of 397.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[4-(phenylcarbamoylamino)piperidin-1-yl]acetamide is sourced from PubChem (CID 3220839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).