N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide

C20H32N4O2 — CID 111773408

IUPACN-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCC1=CCCCC1
InChIInChI=1S/C20H32N4O2/c1-3-21-20(24-14-10-17-8-5-4-6-9-17)23-13-7-12-22-19(25)18-16(2)11-15-26-18/h8,11,15H,3-7,9-10,12-14H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyYUBAYVQHPAAYOO-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.15
Rot. Bonds9

About N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 111773408) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID111773408
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC NameN-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1occc1C)NCCC1=CCCCC1
InChIInChI=1S/C20H32N4O2/c1-3-21-20(24-14-10-17-8-5-4-6-9-17)23-13-7-12-22-19(25)18-16(2)11-15-26-18/h8,11,15H,3-7,9-10,12-14H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyYUBAYVQHPAAYOO-UHFFFAOYSA-N
XLogP3.15
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773414
N-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773750
N-[3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111772693
N-[3-[[ethylamino-(3-methoxypropylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111770954
N-[3-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776098
N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111771003
N-[3-[[ethylamino-[2-(2-methoxy-5-methylphenyl)ethylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776304
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111776268
methyl 5-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111208209
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111776267
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111209143
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769614

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide (CID 111773408) is N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide is CCN/C(=N\CCCNC(=O)c1occc1C)NCCC1=CCCCC1.
What is the InChIKey of N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is YUBAYVQHPAAYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-3-21-20(24-14-10-17-8-5-4-6-9-17)23-13-7-12-22-19(25)18-16(2)11-15-26-18/h8,11,15H,3-7,9-10,12-14H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 111773408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).