N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide

C16H21N3O3 — CID 119308773

IUPACN-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)C1CCCNC1
InChIInChI=1S/C16H21N3O3/c1-2-9-18(16(20)14-6-4-8-17-11-14)12-13-5-3-7-15(10-13)19(21)22/h2-3,5,7,10,14,17H,1,4,6,8-9,11-12H2
InChIKeyIELXKMFWDWRGAK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.11
Rot. Bonds6

About N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide

N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide (PubChem CID 119308773) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide
PubChem CID119308773
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)C1CCCNC1
InChIInChI=1S/C16H21N3O3/c1-2-9-18(16(20)14-6-4-8-17-11-14)12-13-5-3-7-15(10-13)19(21)22/h2-3,5,7,10,14,17H,1,4,6,8-9,11-12H2
InChIKeyIELXKMFWDWRGAK-UHFFFAOYSA-N
XLogP2.11
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-[(4-methoxyphenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide;hydrochloride
CID 119299361
2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758126
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758128
3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
CID 119308763
(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 61165078
N,N-dibenzylpiperidine-3-carboxamide;hydrochloride
CID 119261732
N-(2-amino-2-oxoethyl)-N-benzylpiperidine-3-carboxamide
CID 119323255
(3R)-N-methyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 81129550
2-[piperidine-3-carbonyl(prop-2-enyl)amino]acetic acid
CID 79265013
(3S)-N-benzyl-N-propylpiperidine-3-carboxamide
CID 81123216
N-benzyl-N-propylpiperidine-3-carboxamide
CID 43588657
N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119922746

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide (CID 119308773) is N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide is C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)C1CCCNC1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide?
The InChIKey is IELXKMFWDWRGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-9-18(16(20)14-6-4-8-17-11-14)12-13-5-3-7-15(10-13)19(21)22/h2-3,5,7,10,14,17H,1,4,6,8-9,11-12H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide?
N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-N-prop-2-enylpiperidine-3-carboxamide is sourced from PubChem (CID 119308773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).