N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide

C21H32N4O2 — CID 109496181

IUPACN-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C21H32N4O2/c1-4-5-6-15-25(3)21(22-2)23-14-13-17-7-11-19(12-8-17)27-16-20(26)24-18-9-10-18/h4,7-8,11-12,18H,1,5-6,9-10,13-16H2,2-3H3,(H,22,23)(H,24,26)
InChIKeyXNUMIAAHULPIHY-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.36
Rot. Bonds11

About N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide

N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide (PubChem CID 109496181) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
PubChem CID109496181
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC NameN-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
SMILESC=CCCCN(C)/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C21H32N4O2/c1-4-5-6-15-25(3)21(22-2)23-14-13-17-7-11-19(12-8-17)27-16-20(26)24-18-9-10-18/h4,7-8,11-12,18H,1,5-6,9-10,13-16H2,2-3H3,(H,22,23)(H,24,26)
InChIKeyXNUMIAAHULPIHY-UHFFFAOYSA-N
XLogP2.36
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.36
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[4-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109483038
2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111159372
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
2-[4-[2-[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111305416
3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498453
ethyl 4-[N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163827
2-[4-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111075300
N-cyclopentyl-3-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]propanamide;hydroiodide
CID 109482892
4-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]butanamide
CID 119299396
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-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-2-(methylamino)acetamide
CID 119741723

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide (CID 109496181) is N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide is C=CCCCN(C)/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide?
The InChIKey is XNUMIAAHULPIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-4-5-6-15-25(3)21(22-2)23-14-13-17-7-11-19(12-8-17)27-16-20(26)24-18-9-10-18/h4,7-8,11-12,18H,1,5-6,9-10,13-16H2,2-3H3,(H,22,23)(H,24,26).
What are the key properties of N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide has a molecular weight of 372.51 g/mol, XLogP of 2.36, 11 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,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 109496181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).