(1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine

C18H28N6O3 — CID 144945496

IUPAC(1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
SMILESC=C/C(C)=N\C(=N/C)Nc1cc([N+](=O)[O-])c(N(C)CCN(C)C)cc1OC
InChIInChI=1S/C18H28N6O3/c1-8-13(2)20-18(19-3)21-14-11-16(24(25)26)15(12-17(14)27-7)23(6)10-9-22(4)5/h8,11-12H,1,9-10H2,2-7H3,(H,19,21)/b20-13-
InChIKeyXGRBPANVQIOABO-MOSHPQCFSA-N
MW376.46 g/mol
LogP2.65
Rot. Bonds8

About (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine

(1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine (PubChem CID 144945496) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine.

Molecular Properties

Compound Name(1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
PubChem CID144945496
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name(1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
SMILESC=C/C(C)=N\C(=N/C)Nc1cc([N+](=O)[O-])c(N(C)CCN(C)C)cc1OC
InChIInChI=1S/C18H28N6O3/c1-8-13(2)20-18(19-3)21-14-11-16(24(25)26)15(12-17(14)27-7)23(6)10-9-22(4)5/h8,11-12H,1,9-10H2,2-7H3,(H,19,21)/b20-13-
InChIKeyXGRBPANVQIOABO-MOSHPQCFSA-N
XLogP2.65
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

1-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
CID 145449390
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
[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-pyridinyl]-[4-(dimethylamino)phenyl]methanone
CID 155631253
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[(3-nitrophenyl)methyl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 155229912
(1E)-1-[1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-methylprop-2-enylidene]-3-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine
CID 144961341
tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride
CID 157092727
4-cyclopropyloxy-2-N-[2-(dimethylamino)ethyl]-1-N,2-N-dimethyl-5-nitrobenzene-1,2-diamine
CID 146561159
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
6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171500377
1-N-[2-(dimethylamino)ethyl]-1-N-methyl-2-nitro-5-propan-2-yloxybenzene-1,4-diamine
CID 140851194
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
CID 144980998
N-[5-[(4-aminopyrimidin-2-yl)amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 130196997

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?
The IUPAC name of (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine (CID 144945496) is (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine.
What is the SMILES notation for (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?
The canonical SMILES for (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine is C=C/C(C)=N\C(=N/C)Nc1cc([N+](=O)[O-])c(N(C)CCN(C)C)cc1OC.
What is the InChIKey of (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?
The InChIKey is XGRBPANVQIOABO-MOSHPQCFSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-8-13(2)20-18(19-3)21-14-11-16(24(25)26)15(12-17(14)27-7)23(6)10-9-22(4)5/h8,11-12H,1,9-10H2,2-7H3,(H,19,21)/b20-13-.
What are the key properties of (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine?
(1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine has a molecular weight of 376.46 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-but-3-en-2-ylidene-3-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]-2-methylguanidine is sourced from PubChem (CID 144945496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).