N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide

C21H33N5O2 — CID 110962411

IUPACN-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H33N5O2/c1-5-16(3)20(28)24-19-9-7-8-18(14-19)15-23-21(22-6-2)26-12-10-25(11-13-26)17(4)27/h7-9,14,16H,5-6,10-13,15H2,1-4H3,(H,22,23)(H,24,28)
InChIKeyLUGSGSYJAXKLGO-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.30
Rot. Bonds6

About N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 110962411) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID110962411
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)N1CCN(C(C)=O)CC1
InChIInChI=1S/C21H33N5O2/c1-5-16(3)20(28)24-19-9-7-8-18(14-19)15-23-21(22-6-2)26-12-10-25(11-13-26)17(4)27/h7-9,14,16H,5-6,10-13,15H2,1-4H3,(H,22,23)(H,24,28)
InChIKeyLUGSGSYJAXKLGO-UHFFFAOYSA-N
XLogP2.30
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N-ethyl-N'-[[3-(2-methylbutanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163549
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110964093
N-[3-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 111301417
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 110963978
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110963706
N-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 110961808
3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 110962648
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
N-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111929444
4-acetyl-N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110963260
4-acetyl-N'-[(3-cyanophenyl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 110962407
N-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]acetamide
CID 111148365

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide (CID 110962411) is N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is LUGSGSYJAXKLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-5-16(3)20(28)24-19-9-7-8-18(14-19)15-23-21(22-6-2)26-12-10-25(11-13-26)17(4)27/h7-9,14,16H,5-6,10-13,15H2,1-4H3,(H,22,23)(H,24,28).
What are the key properties of N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 387.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 110962411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).