N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide

C22H27N3O3 — CID 60616143

IUPACN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C22H27N3O3/c1-17-13-20(25(27)28)9-10-21(17)22(26)23-15-18-7-6-8-19(14-18)16-24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15-16H2,1H3,(H,23,26)
InChIKeyCRXYMWOQGFGUDC-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.21
Rot. Bonds6

About N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide

N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide (PubChem CID 60616143) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
PubChem CID60616143
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C22H27N3O3/c1-17-13-20(25(27)28)9-10-21(17)22(26)23-15-18-7-6-8-19(14-18)16-24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15-16H2,1H3,(H,23,26)
InChIKeyCRXYMWOQGFGUDC-UHFFFAOYSA-N
XLogP4.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099357
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-iodo-4-nitrobenzamide
CID 60622884
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190354
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133190375
4-methyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 46971543
3-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 47026736
2-chloro-4-nitro-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 55693306
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17499796
5-nitro-N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 60556393
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-tert-butylsulfanylacetamide
CID 60604979

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide?
The IUPAC name of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide (CID 60616143) is N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide?
The InChIKey is CRXYMWOQGFGUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-17-13-20(25(27)28)9-10-21(17)22(26)23-15-18-7-6-8-19(14-18)16-24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12,15-16H2,1H3,(H,23,26).
What are the key properties of N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide?
N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide has a molecular weight of 381.48 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 60616143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).