4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide

C28H25N3O5 — CID 135187678

IUPAC4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C28H25N3O5/c1-35-26-11-7-24(8-12-26)28(32)30(18-21-13-15-29-16-14-21)19-23-3-2-4-27(17-23)36-20-22-5-9-25(10-6-22)31(33)34/h2-17H,18-20H2,1H3
InChIKeyNXNMGQAIPQPWEJ-UHFFFAOYSA-N
MW483.52 g/mol
LogP5.42
Rot. Bonds10

About 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide

4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 135187678) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID135187678
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C28H25N3O5/c1-35-26-11-7-24(8-12-26)28(32)30(18-21-13-15-29-16-14-21)19-23-3-2-4-27(17-23)36-20-22-5-9-25(10-6-22)31(33)34/h2-17H,18-20H2,1H3
InChIKeyNXNMGQAIPQPWEJ-UHFFFAOYSA-N
XLogP5.42
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[1-(4-Ethoxybenzoyl)piperidin-4-yl]pyridine
CID 16033080
N-(1-benzylpyridin-1-ium-4-yl)-4-ethoxybenzamide bromide
CID 162650707
N-(1-benzylpyridin-1-ium-4-yl)-4-phenylmethoxybenzamide bromide
CID 162652554
6-methoxy-N-[2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethyl]naphthalene-2-carboxamide bromide
CID 162660116
5-(4-nitrophenoxy)-2-(pyridin-4-yl)-1H-isoindole-1,3(2H)-dione
CID 1043499
N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 42432904
N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-2-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 135186599
N-[[3-[2-(4-bromophenyl)ethoxy]phenyl]methyl]-4-methoxy-N-(pyridin-4-ylmethyl)benzamide
CID 135187303
Tert-butyl 4-[[3-[[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]methyl]phenoxy]methyl]piperidine-1-carboxylate
CID 135187499
4-methoxy-N-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide
CID 135187683
4-methoxy-N-(pyridin-4-ylmethyl)-N-[[3-[2-[3-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]benzamide
CID 135187862
4-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-phenylbenzamide
CID 122516208

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide (CID 135187678) is 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide is COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is NXNMGQAIPQPWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-35-26-11-7-24(8-12-26)28(32)30(18-21-13-15-29-16-14-21)19-23-3-2-4-27(17-23)36-20-22-5-9-25(10-6-22)31(33)34/h2-17H,18-20H2,1H3.
What are the key properties of 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide?
4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 483.52 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[3-[(4-nitrophenyl)methoxy]phenyl]methyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 135187678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).