N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide

C16H21N5O4 — CID 86855218

IUPACN-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)N1CCC(N2CCNC2=O)CC1
InChIInChI=1S/C16H21N5O4/c22-15(18-11-12-2-1-3-14(10-12)21(24)25)19-7-4-13(5-8-19)20-9-6-17-16(20)23/h1-3,10,13H,4-9,11H2,(H,17,23)(H,18,22)
InChIKeyZPCKRBCASSWODD-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.29
Rot. Bonds4

About N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide

N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide (PubChem CID 86855218) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide
PubChem CID86855218
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC NameN-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)N1CCC(N2CCNC2=O)CC1
InChIInChI=1S/C16H21N5O4/c22-15(18-11-12-2-1-3-14(10-12)21(24)25)19-7-4-13(5-8-19)20-9-6-17-16(20)23/h1-3,10,13H,4-9,11H2,(H,17,23)(H,18,22)
InChIKeyZPCKRBCASSWODD-UHFFFAOYSA-N
XLogP1.29
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
(2R)-1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923149
(3R)-N-benzyl-3-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide
CID 95047911
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
4-(2-oxoimidazolidin-1-yl)-N-[(2-piperidin-1-ylphenyl)methyl]piperidine-1-carboxamide
CID 136521525
N',3-dimethyl-N-[(3-nitrophenyl)methyl]piperidine-1-carboximidamide
CID 111144184
(2R)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
CID 97071302
(2S)-2-(5-methylfuran-2-yl)-N-[(3-nitrophenyl)methyl]morpholine-4-carboxamide
CID 97071301
N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 71916006
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
2-(cyclopropylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62505597
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide (CID 86855218) is N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide is O=C(NCc1cccc([N+](=O)[O-])c1)N1CCC(N2CCNC2=O)CC1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide?
The InChIKey is ZPCKRBCASSWODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c22-15(18-11-12-2-1-3-14(10-12)21(24)25)19-7-4-13(5-8-19)20-9-6-17-16(20)23/h1-3,10,13H,4-9,11H2,(H,17,23)(H,18,22).
What are the key properties of N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide?
N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide has a molecular weight of 347.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-4-(2-oxoimidazolidin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 86855218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).