N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine

C16H20N4O4 — CID 3827133

IUPACN-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine
SMILESC=CCN(Cc1cc(OC)ccc1OC)c1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4/c1-5-8-19(15-16(20(21)22)18-11(2)17-15)10-12-9-13(23-3)6-7-14(12)24-4/h5-7,9H,1,8,10H2,2-4H3,(H,17,18)
InChIKeyNSYWAQDGJRDSHI-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.84
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine

N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine (PubChem CID 3827133) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine
PubChem CID3827133
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine
SMILESC=CCN(Cc1cc(OC)ccc1OC)c1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O4/c1-5-8-19(15-16(20(21)22)18-11(2)17-15)10-12-9-13(23-3)6-7-14(12)24-4/h5-7,9H,1,8,10H2,2-4H3,(H,17,18)
InChIKeyNSYWAQDGJRDSHI-UHFFFAOYSA-N
XLogP2.84
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-[(2,5-dimethoxyphenyl)methyl]-5-morpholin-4-yl-4-nitro-N-prop-2-enyl-2,1,3-benzoxadiazol-7-amine
CID 3379324
2-[(2,5-dimethoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 39364528
N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide
CID 3794284
2-(4-methoxy-2-nitrophenoxy)-N,N-bis(prop-2-enyl)acetamide
CID 78765507
2,4-dimethoxy-1-(1-nitroprop-2-enyl)benzene
CID 87647000
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
CID 20976161
N-prop-2-enyl-N-[(2,4,5-trimethoxyphenyl)methyl]aniline
CID 112799993
(E)-4-[(2,5-dimethoxyphenyl)methyl-methylamino]but-2-enoic acid
CID 115237180
1-methoxy-4-(4-methoxy-3-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 144777892
N-[(2,5-dimethoxyphenyl)methyl]-N-(2,6-dimethyl-3-pyridinyl)acetamide
CID 143936412

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine (CID 3827133) is N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine is C=CCN(Cc1cc(OC)ccc1OC)c1nc(C)[nH]c1[N+](=O)[O-].
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine?
The InChIKey is NSYWAQDGJRDSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-5-8-19(15-16(20(21)22)18-11(2)17-15)10-12-9-13(23-3)6-7-14(12)24-4/h5-7,9H,1,8,10H2,2-4H3,(H,17,18).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine?
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine has a molecular weight of 332.36 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-nitro-N-prop-2-enyl-1H-imidazol-4-amine is sourced from PubChem (CID 3827133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).