N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide

C21H24IN3O3 — CID 60622884

IUPACN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C21H24IN3O3/c22-20-13-18(25(27)28)9-10-19(20)21(26)23-14-16-5-7-17(8-6-16)15-24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,26)
InChIKeyPSVLRMNNZRYSLS-UHFFFAOYSA-N
MW493.35 g/mol
LogP4.51
Rot. Bonds6

About N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide

N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide (PubChem CID 60622884) has the molecular formula C21H24IN3O3 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide
PubChem CID60622884
Molecular FormulaC21H24IN3O3
Molecular Weight493.35 g/mol
Exact Mass493.09
IUPAC NameN-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide
SMILESO=C(NCc1ccc(CN2CCCCCC2)cc1)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C21H24IN3O3/c22-20-13-18(25(27)28)9-10-19(20)21(26)23-14-16-5-7-17(8-6-16)15-24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,26)
InChIKeyPSVLRMNNZRYSLS-UHFFFAOYSA-N
XLogP4.51
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
CID 60616143
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55839436
N-(2-chloro-5-nitrophenyl)-4-(piperidin-1-ylmethyl)benzamide
CID 19062952
2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 47311873
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
4-chloro-2-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8533201
5-bromo-2-iodo-N-[(4-nitrophenyl)methyl]benzamide
CID 60535857
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
5-bromo-2-fluoro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8545995
2-(4-nitrophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969055
2-chloro-5-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 41311671

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide?
The IUPAC name of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide (CID 60622884) is N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide.
What is the SMILES notation for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide?
The canonical SMILES for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide is O=C(NCc1ccc(CN2CCCCCC2)cc1)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide?
The InChIKey is PSVLRMNNZRYSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN3O3/c22-20-13-18(25(27)28)9-10-19(20)21(26)23-14-16-5-7-17(8-6-16)15-24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14-15H2,(H,23,26).
What are the key properties of N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide?
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide has a molecular weight of 493.35 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide is sourced from PubChem (CID 60622884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).