1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone

C21H23ClN2O5 — CID 133274691

IUPAC1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(Cl)cc1C1(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C21H23ClN2O5/c1-14(25)15-3-5-18(19(11-15)24(26)27)23-13-21(7-9-29-10-8-21)17-12-16(22)4-6-20(17)28-2/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyJGDFWQYGZGAXHA-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.62
Rot. Bonds7

About 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone

1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone (PubChem CID 133274691) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone
PubChem CID133274691
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(Cl)cc1C1(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C21H23ClN2O5/c1-14(25)15-3-5-18(19(11-15)24(26)27)23-13-21(7-9-29-10-8-21)17-12-16(22)4-6-20(17)28-2/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyJGDFWQYGZGAXHA-UHFFFAOYSA-N
XLogP4.62
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.62
H-Bond Donors ≤ 51
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-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrobenzonitrile
CID 133274696
4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
CID 103742963
2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methylamino]-N-methyl-5-nitrobenzamide
CID 86839628
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
1-[4-[(1-morpholin-4-ium-4-ylcyclohexyl)methylamino]-3-nitrophenyl]ethanone
CID 9183819
1-[4-[(1-ethylcyclopropyl)methylamino]-3-nitrophenyl]ethanone
CID 133338387
2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789809
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 47959613
3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide
CID 52756763
cis-(1S,2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687337
cis-(1S,3R)-3-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]cyclopentane-1-carboxamide
CID 124687340
1-[4-(2,4-dichloroanilino)-3-nitrophenyl]ethanone
CID 100567038

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone (CID 133274691) is 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone is COc1ccc(Cl)cc1C1(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone?
The InChIKey is JGDFWQYGZGAXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-14(25)15-3-5-18(19(11-15)24(26)27)23-13-21(7-9-29-10-8-21)17-12-16(22)4-6-20(17)28-2/h3-6,11-12,23H,7-10,13H2,1-2H3.
What are the key properties of 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone?
1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone has a molecular weight of 418.88 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133274691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).