N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

C22H33IN4O2 — CID 111439277

IUPACN-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCCNC(=O)c1occc1C.I
InChIInChI=1S/C22H32N4O2.HI/c1-4-5-12-24-22(26-16-19-9-7-17(2)8-10-19)25-14-6-13-23-21(27)20-18(3)11-15-28-20;/h7-11,15H,4-6,12-14,16H2,1-3H3,(H,23,27)(H2,24,25,26);1H
InChIKeyRYRYVEPWSGANNJ-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.17
Rot. Bonds10

About N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide

N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (PubChem CID 111439277) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
PubChem CID111439277
Molecular FormulaC22H33IN4O2
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC NameN-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCCNC(=O)c1occc1C.I
InChIInChI=1S/C22H32N4O2.HI/c1-4-5-12-24-22(26-16-19-9-7-17(2)8-10-19)25-14-6-13-23-21(27)20-18(3)11-15-28-20;/h7-11,15H,4-6,12-14,16H2,1-3H3,(H,23,27)(H2,24,25,26);1H
InChIKeyRYRYVEPWSGANNJ-UHFFFAOYSA-N
XLogP4.17
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.17
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111439294
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
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
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
N-[3-[[ethylamino-(3-methylbutylamino)methylidene]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 111771003
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410
3-methyl-N-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]furan-2-carboxamide
CID 111773264
3-methyl-N-[2-(propylamino)ethyl]furan-2-carboxamide
CID 62659000
3-methyl-N-[3-[(N'-methylcarbamimidoyl)amino]propyl]furan-2-carboxamide;hydroiodide
CID 111439289
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide (CID 111439277) is N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is CCCCN/C(=N\Cc1ccc(C)cc1)NCCCNC(=O)c1occc1C.I.
What is the InChIKey of N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
The InChIKey is RYRYVEPWSGANNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-4-5-12-24-22(26-16-19-9-7-17(2)8-10-19)25-14-6-13-23-21(27)20-18(3)11-15-28-20;/h7-11,15H,4-6,12-14,16H2,1-3H3,(H,23,27)(H2,24,25,26);1H.
What are the key properties of N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide?
N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 4.17, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-butyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide is sourced from PubChem (CID 111439277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).