N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide

C20H31FN4O2 — CID 111393003

IUPACN-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CCCOCC1CC1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H31FN4O2/c1-2-22-20(24-10-3-13-27-15-17-4-5-17)25-12-11-23-19(26)14-16-6-8-18(21)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyHVSAJCJGVYDLFW-UHFFFAOYSA-N
MW378.49 g/mol
LogP1.86
Rot. Bonds12

About N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide

N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 111393003) has the molecular formula C20H31FN4O2 and a molecular weight of 378.49 g/mol. Its IUPAC name is N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
PubChem CID111393003
Molecular FormulaC20H31FN4O2
Molecular Weight378.49 g/mol
Exact Mass378.24
IUPAC NameN-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
SMILESCCN/C(=N\CCCOCC1CC1)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C20H31FN4O2/c1-2-22-20(24-10-3-13-27-15-17-4-5-17)25-12-11-23-19(26)14-16-6-8-18(21)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyHVSAJCJGVYDLFW-UHFFFAOYSA-N
XLogP1.86
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
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

N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111577076
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine
CID 111786847
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111965824
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111391981
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111391980
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 109471799
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,3-difluorophenyl)ethyl]-3-ethylguanidine
CID 111566727
N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 109471798
N-[2-[[(cyclopropylamino)-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110988552
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110974859
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340239

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (CID 111393003) is N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is CCN/C(=N\CCCOCC1CC1)NCCNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is HVSAJCJGVYDLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O2/c1-2-22-20(24-10-3-13-27-15-17-4-5-17)25-12-11-23-19(26)14-16-6-8-18(21)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?
N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 378.49 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-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111393003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).