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

C22H32IN5OS — CID 111011834

IUPACN-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C22H31N5OS.HI/c1-2-23-22(26-17-21(28)24-15-18-9-4-3-5-10-18)25-16-19(20-11-8-14-29-20)27-12-6-7-13-27;/h3-5,8-11,14,19H,2,6-7,12-13,15-17H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyPIVLMNBAIAOGDN-UHFFFAOYSA-N
MW541.50 g/mol
LogP3.37
Rot. Bonds9

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

N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111011834) has the molecular formula C22H32IN5OS and a molecular weight of 541.50 g/mol. Its IUPAC name is N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide
PubChem CID111011834
Molecular FormulaC22H32IN5OS
Molecular Weight541.50 g/mol
Exact Mass541.14
IUPAC NameN-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NCc1ccccc1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C22H31N5OS.HI/c1-2-23-22(26-17-21(28)24-15-18-9-4-3-5-10-18)25-16-19(20-11-8-14-29-20)27-12-6-7-13-27;/h3-5,8-11,14,19H,2,6-7,12-13,15-17H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeyPIVLMNBAIAOGDN-UHFFFAOYSA-N
XLogP3.37
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.50
LogP ≤ 53.37
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111011628
N-benzyl-2-[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide
CID 111304523
1-ethyl-2-(2-methylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012141
2-[[ethylamino-[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111284411
N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111323291
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012252
1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111011489
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111011828
2-phenyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 15145540
2-[[ethylamino-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111007768
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012426

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide (CID 111011834) is N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NCc1ccccc1)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is PIVLMNBAIAOGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5OS.HI/c1-2-23-22(26-17-21(28)24-15-18-9-4-3-5-10-18)25-16-19(20-11-8-14-29-20)27-12-6-7-13-27;/h3-5,8-11,14,19H,2,6-7,12-13,15-17H2,1H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide?
N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 541.50 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[ethylamino-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111011834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).