N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

C21H30IN5O2S — CID 111054322

IUPACN-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)NCCc1cccs1
InChIInChI=1S/C21H29N5O2S.HI/c22-21(23-8-6-19-5-2-14-29-19)24-16-17-3-1-4-18(15-17)25-20(27)7-9-26-10-12-28-13-11-26;/h1-5,14-15H,6-13,16H2,(H,25,27)(H3,22,23,24);1H
InChIKeyQNUKZYQJCUZFFK-UHFFFAOYSA-N
MW543.48 g/mol
LogP2.67
Rot. Bonds9

About N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (PubChem CID 111054322) has the molecular formula C21H30IN5O2S and a molecular weight of 543.48 g/mol. Its IUPAC name is N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
PubChem CID111054322
Molecular FormulaC21H30IN5O2S
Molecular Weight543.48 g/mol
Exact Mass543.12
IUPAC NameN-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESI.N/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)NCCc1cccs1
InChIInChI=1S/C21H29N5O2S.HI/c22-21(23-8-6-19-5-2-14-29-19)24-16-17-3-1-4-18(15-17)25-20(27)7-9-26-10-12-28-13-11-26;/h1-5,14-15H,6-13,16H2,(H,25,27)(H3,22,23,24);1H
InChIKeyQNUKZYQJCUZFFK-UHFFFAOYSA-N
XLogP2.67
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.48
LogP ≤ 52.67
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-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111054305
N-[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111349634
N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 110925915
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111073642
N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111580379
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111943393
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111136263
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111738990
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide
CID 111073745
2-[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089411
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111360103

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The IUPAC name of N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (CID 111054322) is N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The canonical SMILES for N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is I.N/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)NCCc1cccs1.
What is the InChIKey of N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The InChIKey is QNUKZYQJCUZFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S.HI/c22-21(23-8-6-19-5-2-14-29-19)24-16-17-3-1-4-18(15-17)25-20(27)7-9-26-10-12-28-13-11-26;/h1-5,14-15H,6-13,16H2,(H,25,27)(H3,22,23,24);1H.
What are the key properties of N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide has a molecular weight of 543.48 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is sourced from PubChem (CID 111054322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).