N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide

C19H30N4O2 — CID 111773414

IUPACN-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCCC1=CCCCC1
InChIInChI=1S/C19H30N4O2/c1-15-10-14-25-17(15)18(24)21-11-6-12-22-19(20-2)23-13-9-16-7-4-3-5-8-16/h7,10,14H,3-6,8-9,11-13H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyHHSGJOZCBQGGAF-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.76
Rot. Bonds8

About N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 111773414) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID111773414
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC NameN-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESC/N=C(\NCCCNC(=O)c1occc1C)NCCC1=CCCCC1
InChIInChI=1S/C19H30N4O2/c1-15-10-14-25-17(15)18(24)21-11-6-12-22-19(20-2)23-13-9-16-7-4-3-5-8-16/h7,10,14H,3-6,8-9,11-13H2,1-2H3,(H,21,24)(H2,20,22,23)
InChIKeyHHSGJOZCBQGGAF-UHFFFAOYSA-N
XLogP2.76
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.76
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-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 111773408
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111208755
3-methyl-N-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111773264
3-methyl-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 109471502
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111775291
3-methyl-N-[3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111775018
3-methyl-N-[3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111776845
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241
3-methyl-N-[3-[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111774252
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (CID 111773414) is N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is C/N=C(\NCCCNC(=O)c1occc1C)NCCC1=CCCCC1.
What is the InChIKey of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is HHSGJOZCBQGGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-10-14-25-17(15)18(24)21-11-6-12-22-19(20-2)23-13-9-16-7-4-3-5-8-16/h7,10,14H,3-6,8-9,11-13H2,1-2H3,(H,21,24)(H2,20,22,23).
What are the key properties of N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 111773414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).