N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide

C22H37FN6O — CID 111767703

IUPACN-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)c(F)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C22H37FN6O/c1-6-24-21(26-16-20(30)27-22(3,4)5)25-15-17-8-9-19(18(23)14-17)29-12-10-28(7-2)11-13-29/h8-9,14H,6-7,10-13,15-16H2,1-5H3,(H,27,30)(H2,24,25,26)
InChIKeySEBDJOKJOJXFJO-UHFFFAOYSA-N
MW420.58 g/mol
LogP1.94
Rot. Bonds7

About N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111767703) has the molecular formula C22H37FN6O and a molecular weight of 420.58 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111767703
Molecular FormulaC22H37FN6O
Molecular Weight420.58 g/mol
Exact Mass420.30
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)c(F)c1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C22H37FN6O/c1-6-24-21(26-16-20(30)27-22(3,4)5)25-15-17-8-9-19(18(23)14-17)29-12-10-28(7-2)11-13-29/h8-9,14H,6-7,10-13,15-16H2,1-5H3,(H,27,30)(H2,24,25,26)
InChIKeySEBDJOKJOJXFJO-UHFFFAOYSA-N
XLogP1.94
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385755
N-tert-butyl-2-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111383163
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111762040
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383748
tert-butyl 4-[4-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
CID 110988263
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758868
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111750013
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111107704
N-tert-butyl-2-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385428
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111384428
4-[[[[[2-(tert-butylamino)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111383602

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide (CID 111767703) is N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide is CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)c(F)c1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is SEBDJOKJOJXFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN6O/c1-6-24-21(26-16-20(30)27-22(3,4)5)25-15-17-8-9-19(18(23)14-17)29-12-10-28(7-2)11-13-29/h8-9,14H,6-7,10-13,15-16H2,1-5H3,(H,27,30)(H2,24,25,26).
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 420.58 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111767703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).