N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide

C20H32IN5O — CID 110961628

IUPACN-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H31N5O.HI/c1-2-21-20(22-12-6-9-19(26)23-17-10-11-17)25-15-13-24(14-16-25)18-7-4-3-5-8-18;/h3-5,7-8,17H,2,6,9-16H2,1H3,(H,21,22)(H,23,26);1H
InChIKeyWSCNWAUJWRIVAS-UHFFFAOYSA-N
MW485.41 g/mol
LogP2.45
Rot. Bonds7

About N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide (PubChem CID 110961628) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide
PubChem CID110961628
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC NameN-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H31N5O.HI/c1-2-21-20(22-12-6-9-19(26)23-17-10-11-17)25-15-13-24(14-16-25)18-7-4-3-5-8-18;/h3-5,7-8,17H,2,6,9-16H2,1H3,(H,21,22)(H,23,26);1H
InChIKeyWSCNWAUJWRIVAS-UHFFFAOYSA-N
XLogP2.45
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]butanamide;hydroiodide
CID 111148810
N-cyclopropyl-4-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]butanamide
CID 111219601
N-cyclopropyl-4-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110956221
N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide
CID 111218425
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211833
N-cyclopropyl-4-[[ethylamino-[4-(2-methylpropyl)piperazin-1-yl]methylidene]amino]butanamide
CID 111326982
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
N-ethyl-N'-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide
CID 110961535
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960898

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide (CID 110961628) is N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide is CCN/C(=N\CCCC(=O)NC1CC1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide?
The InChIKey is WSCNWAUJWRIVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-2-21-20(22-12-6-9-19(26)23-17-10-11-17)25-15-13-24(14-16-25)18-7-4-3-5-8-18;/h3-5,7-8,17H,2,6,9-16H2,1H3,(H,21,22)(H,23,26);1H.
What are the key properties of N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide is sourced from PubChem (CID 110961628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).