N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

C22H29FN4O2 — CID 111385412

IUPACN-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)27-20(28)14-26-21(24-4)25-13-16-8-10-19(11-9-16)29-15-17-6-5-7-18(23)12-17/h5-12H,13-15H2,1-4H3,(H,27,28)(H2,24,25,26)
InChIKeyWYVKUWLNJQZEQJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.98
Rot. Bonds7

About N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111385412) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111385412
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC NameN-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)27-20(28)14-26-21(24-4)25-13-16-8-10-19(11-9-16)29-15-17-6-5-7-18(23)12-17/h5-12H,13-15H2,1-4H3,(H,27,28)(H2,24,25,26)
InChIKeyWYVKUWLNJQZEQJ-UHFFFAOYSA-N
XLogP2.98
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N'-methyl-N-[[3-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383537
2-acetamido-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 46222705
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethylpropanamide
CID 37469359
1-cyclopropyl-3-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110933864
3-[2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632454
N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382733
N-tert-butyl-2-[[N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384033
ethyl 4-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328531
N-tert-butyl-2-[[N'-methyl-N-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385679
N-tert-butyl-2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111130902
N-tert-butyl-2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383170
tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate
CID 38525612

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111385412) is N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is WYVKUWLNJQZEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-22(2,3)27-20(28)14-26-21(24-4)25-13-16-8-10-19(11-9-16)29-15-17-6-5-7-18(23)12-17/h5-12H,13-15H2,1-4H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111385412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).