N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide

C20H28N4O4 — CID 111817744

IUPACN-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCOc1ccc(CCN/C(N)=N/CCCNC(=O)c2occc2C)cc1OC
InChIInChI=1S/C20H28N4O4/c1-14-8-12-28-18(14)19(25)22-9-4-10-23-20(21)24-11-7-15-5-6-16(26-2)17(13-15)27-3/h5-6,8,12-13H,4,7,9-11H2,1-3H3,(H,22,25)(H3,21,23,24)
InChIKeyBSRJFOBFPXDDTI-UHFFFAOYSA-N
MW388.47 g/mol
LogP1.87
Rot. Bonds10

About N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 111817744) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID111817744
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC NameN-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCOc1ccc(CCN/C(N)=N/CCCNC(=O)c2occc2C)cc1OC
InChIInChI=1S/C20H28N4O4/c1-14-8-12-28-18(14)19(25)22-9-4-10-23-20(21)24-11-7-15-5-6-16(26-2)17(13-15)27-3/h5-6,8,12-13H,4,7,9-11H2,1-3H3,(H,22,25)(H3,21,23,24)
InChIKeyBSRJFOBFPXDDTI-UHFFFAOYSA-N
XLogP1.87
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111772693
2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589993
N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773750
3-methyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]furan-2-carboxamide;hydroiodide
CID 111439289
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776098
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068201
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760

Frequently Asked Questions

What is the IUPAC name of N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide (CID 111817744) is N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide is COc1ccc(CCN/C(N)=N/CCCNC(=O)c2occc2C)cc1OC.
What is the InChIKey of N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is BSRJFOBFPXDDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-14-8-12-28-18(14)19(25)22-9-4-10-23-20(21)24-11-7-15-5-6-16(26-2)17(13-15)27-3/h5-6,8,12-13H,4,7,9-11H2,1-3H3,(H,22,25)(H3,21,23,24).
What are the key properties of N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 111817744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).