4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide

C18H27N5O3 — CID 11717479

IUPAC4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESCN1CCCC(CN2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)C1
InChIInChI=1S/C18H27N5O3/c1-20-7-3-4-15(13-20)14-21-8-10-22(11-9-21)18(24)19-16-5-2-6-17(12-16)23(25)26/h2,5-6,12,15H,3-4,7-11,13-14H2,1H3,(H,19,24)
InChIKeyJSDUKCVZZUJBFQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.09
Rot. Bonds4

About 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide

4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide (PubChem CID 11717479) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
PubChem CID11717479
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESCN1CCCC(CN2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)C1
InChIInChI=1S/C18H27N5O3/c1-20-7-3-4-15(13-20)14-21-8-10-22(11-9-21)18(24)19-16-5-2-6-17(12-16)23(25)26/h2,5-6,12,15H,3-4,7-11,13-14H2,1H3,(H,19,24)
InChIKeyJSDUKCVZZUJBFQ-UHFFFAOYSA-N
XLogP2.09
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

CID 2932747
CID 2932747
CID 341869
CID 341869
CID 81594
CID 81594
CID 4415058
CID 4415058
CID 2955798
CID 2955798
CID 2958236
CID 2958236
CID 2984447
CID 2984447
CID 3515033
CID 3515033
CID 5157174
CID 5157174
CID 10781678
CID 10781678
CID 57656915
CID 57656915
CID 24761371
CID 24761371

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide (CID 11717479) is 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide is CN1CCCC(CN2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)C1.
What is the InChIKey of 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is JSDUKCVZZUJBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-20-7-3-4-15(13-20)14-21-8-10-22(11-9-21)18(24)19-16-5-2-6-17(12-16)23(25)26/h2,5-6,12,15H,3-4,7-11,13-14H2,1H3,(H,19,24).
What are the key properties of 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide?
4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-3-yl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11717479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).