2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide

C22H27N3O5 — CID 86839628

IUPAC2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C22H27N3O5/c1-15-4-7-20(29-3)18(12-15)22(8-10-30-11-9-22)14-24-19-6-5-16(25(27)28)13-17(19)21(26)23-2/h4-7,12-13,24H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyKVXBTEFDNKKIIU-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.43
Rot. Bonds7

About 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide

2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide (PubChem CID 86839628) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide
PubChem CID86839628
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCC1(c2cc(C)ccc2OC)CCOCC1
InChIInChI=1S/C22H27N3O5/c1-15-4-7-20(29-3)18(12-15)22(8-10-30-11-9-22)14-24-19-6-5-16(25(27)28)13-17(19)21(26)23-2/h4-7,12-13,24H,8-11,14H2,1-3H3,(H,23,26)
InChIKeyKVXBTEFDNKKIIU-UHFFFAOYSA-N
XLogP3.43
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
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

2-[(1-hydroxycyclohexyl)methylamino]-N-methyl-5-nitrobenzamide
CID 133447679
4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile
CID 133274696
1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone
CID 133274691
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 86938923
2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 87020986
(2R)-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-(methylcarbamoyl)propanamide
CID 52503767
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2,6-dimethylpyrimidin-4-amine
CID 133272789
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
3-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methyl-1-(2-methylprop-2-enyl)urea
CID 86783814
N-(2-ethyl-4-nitrophenyl)-2-methoxy-5-methylbenzamide
CID 167080640
N-[2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-2-oxoethyl]thiophene-3-carboxamide
CID 56581671
N-(2-methoxy-5-nitrophenyl)-2,5-dimethylbenzamide
CID 92556710

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide (CID 86839628) is 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1NCC1(c2cc(C)ccc2OC)CCOCC1.
What is the InChIKey of 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide?
The InChIKey is KVXBTEFDNKKIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-15-4-7-20(29-3)18(12-15)22(8-10-30-11-9-22)14-24-19-6-5-16(25(27)28)13-17(19)21(26)23-2/h4-7,12-13,24H,8-11,14H2,1-3H3,(H,23,26).
What are the key properties of 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide?
2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide has a molecular weight of 413.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 86839628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).