N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide

C19H37IN6O3 — CID 111412071

IUPACN-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C19H36N6O3.HI/c1-3-20-19(22-8-4-5-17(26)23-16-6-7-16)25-12-10-24(11-13-25)15-18(27)21-9-14-28-2;/h16H,3-15H2,1-2H3,(H,20,22)(H,21,27)(H,23,26);1H
InChIKeyHGGUCFKQBCLAJT-UHFFFAOYSA-N
MW524.45 g/mol
LogP0.01
Rot. Bonds11

About N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide (PubChem CID 111412071) has the molecular formula C19H37IN6O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
PubChem CID111412071
Molecular FormulaC19H37IN6O3
Molecular Weight524.45 g/mol
Exact Mass524.20
IUPAC NameN-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCN(CC(=O)NCCOC)CC1.I
InChIInChI=1S/C19H36N6O3.HI/c1-3-20-19(22-8-4-5-17(26)23-16-6-7-16)25-12-10-24(11-13-25)15-18(27)21-9-14-28-2;/h16H,3-15H2,1-2H3,(H,20,22)(H,21,27)(H,23,26);1H
InChIKeyHGGUCFKQBCLAJT-UHFFFAOYSA-N
XLogP0.01
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyclopropyl-4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110956221
N-cyclopropyl-4-[[ethylamino-[4-(2-methylpropyl)piperazin-1-yl]methylidene]amino]butanamide
CID 111326982
2-[4-[N-ethyl-N'-(3-hydroxy-2-methylpropyl)carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412127
2-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111412194
2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111412133
N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110961628
N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 111145045
2-[[ethylamino-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111367152
2-[[(cyclopentylamino)-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038408
N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide
CID 111218425
2-[4-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 111412104
2-[4-[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111519392

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide (CID 111412071) is N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide is CCN/C(=N\CCCC(=O)NC1CC1)N1CCN(CC(=O)NCCOC)CC1.I.
What is the InChIKey of N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide?
The InChIKey is HGGUCFKQBCLAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6O3.HI/c1-3-20-19(22-8-4-5-17(26)23-16-6-7-16)25-12-10-24(11-13-25)15-18(27)21-9-14-28-2;/h16H,3-15H2,1-2H3,(H,20,22)(H,21,27)(H,23,26);1H.
What are the key properties of N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 0.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[ethylamino-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methylidene]amino]butanamide;hydroiodide is sourced from PubChem (CID 111412071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).