N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide

C23H35N5O — CID 111218425

IUPACN-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H35N5O/c1-2-24-23(25-14-6-11-22(29)26-21-12-13-21)28-18-16-27(17-19-28)15-7-10-20-8-4-3-5-9-20/h3-5,7-10,21H,2,6,11-19H2,1H3,(H,24,25)(H,26,29)/b10-7+
InChIKeyCGKNXRQFLVFVEL-JXMROGBWSA-N
MW397.57 g/mol
LogP2.34
Rot. Bonds9

About N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide

N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide (PubChem CID 111218425) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide
PubChem CID111218425
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC NameN-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H35N5O/c1-2-24-23(25-14-6-11-22(29)26-21-12-13-21)28-18-16-27(17-19-28)15-7-10-20-8-4-3-5-9-20/h3-5,7-10,21H,2,6,11-19H2,1H3,(H,24,25)(H,26,29)/b10-7+
InChIKeyCGKNXRQFLVFVEL-JXMROGBWSA-N
XLogP2.34
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 52.34
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'}

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Related Compounds

N-ethyl-N'-(3-methylsulfonylpropyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218607
methyl 5-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111218286
N-ethyl-2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111218433
N-cyclopropyl-4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 110961628
N-[2-[[ethylamino-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111218601
methyl 3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propanoate;hydroiodide
CID 111218792
1-[3-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111218513
N-ethyl-N'-[3-[ethylsulfonyl(methyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218605
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide
CID 111218569
N-cyclopropyl-4-[[ethylamino-[4-(2-methylpropyl)piperazin-1-yl]methylidene]amino]butanamide
CID 111326982
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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide (CID 111218425) is N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide is CCN/C(=N\CCCC(=O)NC1CC1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide?
The InChIKey is CGKNXRQFLVFVEL-JXMROGBWSA-N. The full InChI is InChI=1S/C23H35N5O/c1-2-24-23(25-14-6-11-22(29)26-21-12-13-21)28-18-16-27(17-19-28)15-7-10-20-8-4-3-5-9-20/h3-5,7-10,21H,2,6,11-19H2,1H3,(H,24,25)(H,26,29)/b10-7+.
What are the key properties of N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide?
N-cyclopropyl-4-[[ethylamino-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide has a molecular weight of 397.57 g/mol, XLogP of 2.34, 9 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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]butanamide is sourced from PubChem (CID 111218425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).