N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide

C21H34N4O2 — CID 111130382

IUPACN-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
SMILESCCCCC/N=C(\NCC)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C21H34N4O2/c1-3-5-6-14-23-21(22-4-2)24-15-13-17-7-11-19(12-8-17)27-16-20(26)25-18-9-10-18/h7-8,11-12,18H,3-6,9-10,13-16H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyKNIOCFITEVKBPA-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.63
Rot. Bonds12

About N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide

N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide (PubChem CID 111130382) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
PubChem CID111130382
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide
SMILESCCCCC/N=C(\NCC)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C21H34N4O2/c1-3-5-6-14-23-21(22-4-2)24-15-13-17-7-11-19(12-8-17)27-16-20(26)25-18-9-10-18/h7-8,11-12,18H,3-6,9-10,13-16H2,1-2H3,(H,25,26)(H2,22,23,24)
InChIKeyKNIOCFITEVKBPA-UHFFFAOYSA-N
XLogP2.63
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.63
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'}

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Related Compounds

N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111943365
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111362741
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111608231
2-[4-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111883012
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111188438
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111636773
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111340526
N-tert-butyl-2-[[[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385283
2-[4-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110992692
N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628
2-[4-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 111175579

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide (CID 111130382) is N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide is CCCCC/N=C(\NCC)NCCc1ccc(OCC(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide?
The InChIKey is KNIOCFITEVKBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-3-5-6-14-23-21(22-4-2)24-15-13-17-7-11-19(12-8-17)27-16-20(26)25-18-9-10-18/h7-8,11-12,18H,3-6,9-10,13-16H2,1-2H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide has a molecular weight of 374.53 g/mol, XLogP of 2.63, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111130382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).