2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H31IN4O2 — CID 110043864

IUPAC2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\Cc1ccc(OC)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C19H30N4O2.HI/c1-6-7-8-13-23(4)19(21-15-18(24)22(2)3)20-14-16-9-11-17(25-5)12-10-16;/h6,9-12H,1,7-8,13-15H2,2-5H3,(H,20,21);1H
InChIKeyYKTDHCMTRNOSAW-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.74
Rot. Bonds9

About 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110043864) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110043864
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESC=CCCCN(C)/C(=N\Cc1ccc(OC)cc1)NCC(=O)N(C)C.I
InChIInChI=1S/C19H30N4O2.HI/c1-6-7-8-13-23(4)19(21-15-18(24)22(2)3)20-14-16-9-11-17(25-5)12-10-16;/h6,9-12H,1,7-8,13-15H2,2-5H3,(H,20,21);1H
InChIKeyYKTDHCMTRNOSAW-UHFFFAOYSA-N
XLogP2.74
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N-methylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111363553
N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110043843
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
2-[[4-(dimethylamino)phenyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499027
methyl 4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109497423
2-[(N'-benzyl-N-butyl-N-methylcarbamimidoyl)amino]-N,N-dimethylacetamide
CID 111159495
3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496955
N,N-diethyl-4-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]benzamide
CID 109499256
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110043864) is 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is C=CCCCN(C)/C(=N\Cc1ccc(OC)cc1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is YKTDHCMTRNOSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-6-7-8-13-23(4)19(21-15-18(24)22(2)3)20-14-16-9-11-17(25-5)12-10-16;/h6,9-12H,1,7-8,13-15H2,2-5H3,(H,20,21);1H.
What are the key properties of 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(4-methoxyphenyl)methyl]-N-methyl-N-pent-4-enylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110043864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).