N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C21H38IN7O — CID 111385755

IUPACN-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C21H37N7O.HI/c1-6-22-20(25-16-19(29)26-21(3,4)5)24-15-17-8-9-18(23-14-17)28-12-10-27(7-2)11-13-28;/h8-9,14H,6-7,10-13,15-16H2,1-5H3,(H,26,29)(H2,22,24,25);1H
InChIKeyHVEGSNKMIAENRA-UHFFFAOYSA-N
MW531.49 g/mol
LogP1.81
Rot. Bonds7

About N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111385755) has the molecular formula C21H38IN7O and a molecular weight of 531.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111385755
Molecular FormulaC21H38IN7O
Molecular Weight531.49 g/mol
Exact Mass531.22
IUPAC NameN-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C21H37N7O.HI/c1-6-22-20(25-16-19(29)26-21(3,4)5)24-15-17-8-9-18(23-14-17)28-12-10-27(7-2)11-13-28;/h8-9,14H,6-7,10-13,15-16H2,1-5H3,(H,26,29)(H2,22,24,25);1H
InChIKeyHVEGSNKMIAENRA-UHFFFAOYSA-N
XLogP1.81
TPSA84.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[N-ethyl-N'-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]carbamimidoyl]amino]acetamide
CID 111767703
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110979966
N-tert-butyl-2-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111383163
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111716703
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947999
2-[[N'-[(4-bromophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111750012
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664290
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383748
2-[[N-ethyl-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365198
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111248037

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111385755) is N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(CC)CC2)nc1)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is HVEGSNKMIAENRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O.HI/c1-6-22-20(25-16-19(29)26-21(3,4)5)24-15-17-8-9-18(23-14-17)28-12-10-27(7-2)11-13-28;/h8-9,14H,6-7,10-13,15-16H2,1-5H3,(H,26,29)(H2,22,24,25);1H.
What are the key properties of N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 531.49 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-ethyl-N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111385755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).