1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone

C19H23N3O4 — CID 9107766

IUPAC1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
SMILESCOc1cccc([C@H](CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N(C)C)c1
InChIInChI=1S/C19H23N3O4/c1-13(23)14-8-9-17(18(11-14)22(24)25)20-12-19(21(2)3)15-6-5-7-16(10-15)26-4/h5-11,19-20H,12H2,1-4H3/t19-/m0/s1
InChIKeyKFVZVVMJHAWIDL-IBGZPJMESA-N
MW357.41 g/mol
LogP3.52
Rot. Bonds8

About 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone

1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone (PubChem CID 9107766) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
PubChem CID9107766
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
SMILESCOc1cccc([C@H](CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N(C)C)c1
InChIInChI=1S/C19H23N3O4/c1-13(23)14-8-9-17(18(11-14)22(24)25)20-12-19(21(2)3)15-6-5-7-16(10-15)26-4/h5-11,19-20H,12H2,1-4H3/t19-/m0/s1
InChIKeyKFVZVVMJHAWIDL-IBGZPJMESA-N
XLogP3.52
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.52
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

(1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 41080539
1-[4-[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-3-nitrophenyl]ethanone
CID 133355362
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 78868561
1-[4-[[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 9184270
1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
CID 46797882
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 43019832
(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51931070
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone (CID 9107766) is 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone is COc1cccc([C@H](CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N(C)C)c1.
What is the InChIKey of 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is KFVZVVMJHAWIDL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O4/c1-13(23)14-8-9-17(18(11-14)22(24)25)20-12-19(21(2)3)15-6-5-7-16(10-15)26-4/h5-11,19-20H,12H2,1-4H3/t19-/m0/s1.
What are the key properties of 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone?
1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 357.41 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 9107766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).