N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide

C18H22N4O3 — CID 95567466

IUPACN-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide
SMILESCNc1ccc(CN[C@H](C)c2cccc(NC(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O3/c1-12(15-5-4-6-16(10-15)21-13(2)23)20-11-14-7-8-17(19-3)18(9-14)22(24)25/h4-10,12,19-20H,11H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyXTWHTAUHJDMPBV-GFCCVEGCSA-N
MW342.40 g/mol
LogP3.45
Rot. Bonds7

About N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide

N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide (PubChem CID 95567466) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide
PubChem CID95567466
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide
SMILESCNc1ccc(CN[C@H](C)c2cccc(NC(C)=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O3/c1-12(15-5-4-6-16(10-15)21-13(2)23)20-11-14-7-8-17(19-3)18(9-14)22(24)25/h4-10,12,19-20H,11H2,1-3H3,(H,21,23)/t12-/m1/s1
InChIKeyXTWHTAUHJDMPBV-GFCCVEGCSA-N
XLogP3.45
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[3-[1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide
CID 56822875
N-[3-[1-[2-(4-nitrophenyl)ethylamino]ethyl]phenyl]acetamide
CID 119165284
N-[3-[1-[(3-fluoro-4-methylphenyl)methylamino]ethyl]phenyl]acetamide
CID 119126610
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide
CID 37468714
(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol
CID 95567452
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
N-[3-[1-(methylamino)ethyl]phenyl]acetamide
CID 43200396
N-[3-[1-(but-2-ynylamino)ethyl]phenyl]acetamide
CID 62309945
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
2-[1-(3-acetamidophenyl)ethylamino]-N-carbamoylacetamide
CID 60979755

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide?
The IUPAC name of N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide (CID 95567466) is N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide is CNc1ccc(CN[C@H](C)c2cccc(NC(C)=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide?
The InChIKey is XTWHTAUHJDMPBV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12(15-5-4-6-16(10-15)21-13(2)23)20-11-14-7-8-17(19-3)18(9-14)22(24)25/h4-10,12,19-20H,11H2,1-3H3,(H,21,23)/t12-/m1/s1.
What are the key properties of N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide?
N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide has a molecular weight of 342.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 95567466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).