(3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide

C18H27N3O4 — CID 95353270

IUPAC(3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
SMILESCOCCN(C)C(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C18H27N3O4/c1-14-15(6-4-8-17(14)21(23)24)12-20-9-5-7-16(13-20)18(22)19(2)10-11-25-3/h4,6,8,16H,5,7,9-13H2,1-3H3/t16-/m0/s1
InChIKeyQSHIWRXKHNRZRM-INIZCTEOSA-N
MW349.43 g/mol
LogP2.22
Rot. Bonds7

About (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide

(3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide (PubChem CID 95353270) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
PubChem CID95353270
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide
SMILESCOCCN(C)C(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C18H27N3O4/c1-14-15(6-4-8-17(14)21(23)24)12-20-9-5-7-16(13-20)18(22)19(2)10-11-25-3/h4,6,8,16H,5,7,9-13H2,1-3H3/t16-/m0/s1
InChIKeyQSHIWRXKHNRZRM-INIZCTEOSA-N
XLogP2.22
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.22
H-Bond Donors ≤ 50
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

methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
N-(2-methoxyethyl)-N-methyl-1-propylpiperidine-3-carboxamide
CID 59535798
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-fluorophenyl)methyl]-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 43924798
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43926170
(3S)-1-[2-(4-cyanophenoxy)ethyl]-N-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 95604416
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-[(2-methyl-3-nitrophenyl)methyl]piperidine
CID 122138396
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
CID 107351652

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide (CID 95353270) is (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide is COCCN(C)C(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2C)C1.
What is the InChIKey of (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is QSHIWRXKHNRZRM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-14-15(6-4-8-17(14)21(23)24)12-20-9-5-7-16(13-20)18(22)19(2)10-11-25-3/h4,6,8,16H,5,7,9-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide?
(3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxyethyl)-N-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95353270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).