(2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide

C20H21N5O4 — CID 123913046

IUPAC(2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
SMILES[C-]#[N+]c1c(OC[C@H]2CCCCN2C(=O)NCc2ccncc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O4/c1-21-19-17(25(27)28)6-4-7-18(19)29-14-16-5-2-3-12-24(16)20(26)23-13-15-8-10-22-11-9-15/h4,6-11,16H,2-3,5,12-14H2,(H,23,26)/t16-/m1/s1
InChIKeyMZKQAELRKZNJNC-MRXNPFEDSA-N
MW395.42 g/mol
LogP3.68
Rot. Bonds6

About (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide

(2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide (PubChem CID 123913046) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
PubChem CID123913046
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
SMILES[C-]#[N+]c1c(OC[C@H]2CCCCN2C(=O)NCc2ccncc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H21N5O4/c1-21-19-17(25(27)28)6-4-7-18(19)29-14-16-5-2-3-12-24(16)20(26)23-13-15-8-10-22-11-9-15/h4,6-11,16H,2-3,5,12-14H2,(H,23,26)/t16-/m1/s1
InChIKeyMZKQAELRKZNJNC-MRXNPFEDSA-N
XLogP3.68
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 149232989
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 73213807
2-[1-(pyridin-4-ylmethylcarbamoyl)piperidin-2-yl]acetic acid
CID 61196830
2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
CID 90039462
1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 123629594
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
N-(pyridin-4-ylmethyl)azepane-1-carboxamide
CID 110706356
4-cyclohexyl-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113104600
2-[[2-cyano-3-(sulfamoylamino)phenoxy]methyl]-N-ethylpiperidine-1-carboxamide
CID 86714295
2-ethyl-N-[(2-methoxy-4-pyridinyl)methyl]piperidine-1-carboxamide
CID 87003451
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 73213803
1-(2-ethylpiperidin-1-yl)-2-(2-nitrophenoxy)ethanone
CID 19169486

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide?
The IUPAC name of (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide (CID 123913046) is (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide?
The canonical SMILES for (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide is [C-]#[N+]c1c(OC[C@H]2CCCCN2C(=O)NCc2ccncc2)cccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide?
The InChIKey is MZKQAELRKZNJNC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-21-19-17(25(27)28)6-4-7-18(19)29-14-16-5-2-3-12-24(16)20(26)23-13-15-8-10-22-11-9-15/h4,6-11,16H,2-3,5,12-14H2,(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide?
(2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-isocyano-3-nitrophenoxy)methyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide is sourced from PubChem (CID 123913046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).