2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

C23H34IN5O2S — CID 111011628

IUPAC2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-3-24-23(26-16-20(21-7-6-14-31-21)28-12-4-5-13-28)27-17-22(29)25-15-18-8-10-19(30-2)11-9-18;/h6-11,14,20H,3-5,12-13,15-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H
InChIKeyKVSPPFNRWAGUBZ-UHFFFAOYSA-N
MW571.53 g/mol
LogP3.38
Rot. Bonds10

About 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide

2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (PubChem CID 111011628) has the molecular formula C23H34IN5O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
PubChem CID111011628
Molecular FormulaC23H34IN5O2S
Molecular Weight571.53 g/mol
Exact Mass571.15
IUPAC Name2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-3-24-23(26-16-20(21-7-6-14-31-21)28-12-4-5-13-28)27-17-22(29)25-15-18-8-10-19(30-2)11-9-18;/h6-11,14,20H,3-5,12-13,15-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H
InChIKeyKVSPPFNRWAGUBZ-UHFFFAOYSA-N
XLogP3.38
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 53.38
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-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide
CID 111011834
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 35042423
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012185
2-[[ethylamino-[(2-methyl-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111581324
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111011573
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111284159
N-cyclopropyl-2-[[ethylamino-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111309049
1-ethyl-2-(2-methylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012141
2-[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 109419731
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenoxy)acetamide
CID 35345891
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
2-[[ethylamino-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111284411

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide (CID 111011628) is 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccc(OC)cc1)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
The InChIKey is KVSPPFNRWAGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.HI/c1-3-24-23(26-16-20(21-7-6-14-31-21)28-12-4-5-13-28)27-17-22(29)25-15-18-8-10-19(30-2)11-9-18;/h6-11,14,20H,3-5,12-13,15-17H2,1-2H3,(H,25,29)(H2,24,26,27);1H.
What are the key properties of 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide?
2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide is sourced from PubChem (CID 111011628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).