N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide

C23H37IN4O2 — CID 109483038

IUPACN-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C23H36N4O2.HI/c1-4-5-6-7-8-17-27(3)23(24-2)25-16-15-19-9-13-21(14-10-19)29-18-22(28)26-20-11-12-20;/h4,9-10,13-14,20H,1,5-8,11-12,15-18H2,2-3H3,(H,24,25)(H,26,28);1H
InChIKeyVQNXJQQDKAXHQY-UHFFFAOYSA-N
MW528.48 g/mol
LogP3.76
Rot. Bonds13

About N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 109483038) has the molecular formula C23H37IN4O2 and a molecular weight of 528.48 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID109483038
Molecular FormulaC23H37IN4O2
Molecular Weight528.48 g/mol
Exact Mass528.20
IUPAC NameN-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I
InChIInChI=1S/C23H36N4O2.HI/c1-4-5-6-7-8-17-27(3)23(24-2)25-16-15-19-9-13-21(14-10-19)29-18-22(28)26-20-11-12-20;/h4,9-10,13-14,20H,1,5-8,11-12,15-18H2,2-3H3,(H,24,25)(H,26,28);1H
InChIKeyVQNXJQQDKAXHQY-UHFFFAOYSA-N
XLogP3.76
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
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

N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
CID 109496181
2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111159372
N-cyclopentyl-3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanamide;hydroiodide
CID 109482892
2-[4-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111305416
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498453
2-[4-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075300
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methylamino)acetamide
CID 119741723
ethyl 4-[N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163827
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
2-[4-[2-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 109444154
N-cyclopropyl-2-[4-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111739039

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide (CID 109483038) is N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.I.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is VQNXJQQDKAXHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2.HI/c1-4-5-6-7-8-17-27(3)23(24-2)25-16-15-19-9-13-21(14-10-19)29-18-22(28)26-20-11-12-20;/h4,9-10,13-14,20H,1,5-8,11-12,15-18H2,2-3H3,(H,24,25)(H,26,28);1H.
What are the key properties of N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 528.48 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109483038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).