4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide

C19H27N3O4 — CID 19092347

IUPAC4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide
SMILESCOCc1ccc(C(=O)NCCCCN2CC=C(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O4/c1-15-7-11-21(12-8-15)10-4-3-9-20-19(23)17-6-5-16(14-26-2)13-18(17)22(24)25/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,20,23)
InChIKeyREDIXHZNIWUROJ-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.90
Rot. Bonds9

About 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide

4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide (PubChem CID 19092347) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide
PubChem CID19092347
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide
SMILESCOCc1ccc(C(=O)NCCCCN2CC=C(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O4/c1-15-7-11-21(12-8-15)10-4-3-9-20-19(23)17-6-5-16(14-26-2)13-18(17)22(24)25/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,20,23)
InChIKeyREDIXHZNIWUROJ-UHFFFAOYSA-N
XLogP2.90
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide?
The IUPAC name of 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide (CID 19092347) is 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide.
What is the SMILES notation for 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide?
The canonical SMILES for 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide is COCc1ccc(C(=O)NCCCCN2CC=C(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide?
The InChIKey is REDIXHZNIWUROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-15-7-11-21(12-8-15)10-4-3-9-20-19(23)17-6-5-16(14-26-2)13-18(17)22(24)25/h5-7,13H,3-4,8-12,14H2,1-2H3,(H,20,23).
What are the key properties of 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide?
4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide has a molecular weight of 361.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-N-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2-nitrobenzamide is sourced from PubChem (CID 19092347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).