1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine

C14H24N6O3 — CID 145449390

IUPAC1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1cc([N+](=O)[O-])c(N(C)CCN(C)C)cc1OC
InChIInChI=1S/C14H24N6O3/c1-16-14(15)17-10-8-12(20(21)22)11(9-13(10)23-5)19(4)7-6-18(2)3/h8-9H,6-7H2,1-5H3,(H3,15,16,17)
InChIKeyRIOHUYRTZPOQPP-UHFFFAOYSA-N
MW324.39 g/mol
LogP0.96
Rot. Bonds7

About 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine

1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine (PubChem CID 145449390) has the molecular formula C14H24N6O3 and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
PubChem CID145449390
Molecular FormulaC14H24N6O3
Molecular Weight324.39 g/mol
Exact Mass324.19
IUPAC Name1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1cc([N+](=O)[O-])c(N(C)CCN(C)C)cc1OC
InChIInChI=1S/C14H24N6O3/c1-16-14(15)17-10-8-12(20(21)22)11(9-13(10)23-5)19(4)7-6-18(2)3/h8-9H,6-7H2,1-5H3,(H3,15,16,17)
InChIKeyRIOHUYRTZPOQPP-UHFFFAOYSA-N
XLogP0.96
TPSA109.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
CID 144945496
[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone
CID 155631253
1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine
CID 140851194
4-cyclopropyloxy-2-N-[2-(dimethylamino)ethyl]-1-N,2-N-dimethyl-5-nitrobenzene-1,2-diamine
CID 146561159
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[(Z)-pent-3-enyl]pyrimidin-2-yl]benzene-1,4-diamine
CID 145177337
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913232
6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171500377
N'-(4,5-dimethoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 83004070
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
2-[5-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-1H-indol-4-yl]propan-2-ol
CID 155624429
2-[4-chloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]butan-2-ol
CID 147570438
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine (CID 145449390) is 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine is C/N=C(\N)Nc1cc([N+](=O)[O-])c(N(C)CCN(C)C)cc1OC.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?
The InChIKey is RIOHUYRTZPOQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O3/c1-16-14(15)17-10-8-12(20(21)22)11(9-13(10)23-5)19(4)7-6-18(2)3/h8-9H,6-7H2,1-5H3,(H3,15,16,17).
What are the key properties of 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?
1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine has a molecular weight of 324.39 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine is sourced from PubChem (CID 145449390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).