N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

C19H31FN4O2 — CID 111238757

IUPACN-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCCCOCCCN/C(=N\C)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C19H31FN4O2/c1-3-4-12-26-13-6-9-23-19(21-2)24-11-10-22-18(25)15-16-7-5-8-17(20)14-16/h5,7-8,14H,3-4,6,9-13,15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyZJSNQKRESIXIBA-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.86
Rot. Bonds12

About N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide

N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (PubChem CID 111238757) has the molecular formula C19H31FN4O2 and a molecular weight of 366.48 g/mol. Its IUPAC name is N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
PubChem CID111238757
Molecular FormulaC19H31FN4O2
Molecular Weight366.48 g/mol
Exact Mass366.24
IUPAC NameN-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
SMILESCCCCOCCCN/C(=N\C)NCCNC(=O)Cc1cccc(F)c1
InChIInChI=1S/C19H31FN4O2/c1-3-4-12-26-13-6-9-23-19(21-2)24-11-10-22-18(25)15-16-7-5-8-17(20)14-16/h5,7-8,14H,3-4,6,9-13,15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyZJSNQKRESIXIBA-UHFFFAOYSA-N
XLogP1.86
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.86
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

2-(3-fluorophenyl)-N-[2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111400141
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111240744
N-[2-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111890641
2-(3-fluorophenyl)-N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111234459
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111877455
2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111395569
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110974859
N-[2-[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111246942
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111396350
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111239456
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111239503

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide (CID 111238757) is N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is CCCCOCCCN/C(=N\C)NCCNC(=O)Cc1cccc(F)c1.
What is the InChIKey of N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
The InChIKey is ZJSNQKRESIXIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2/c1-3-4-12-26-13-6-9-23-19(21-2)24-11-10-22-18(25)15-16-7-5-8-17(20)14-16/h5,7-8,14H,3-4,6,9-13,15H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide?
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 366.48 g/mol, XLogP of 1.86, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111238757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).