N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

C24H35IN6O — CID 111220192

IUPACN-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C24H34N6O.HI/c1-4-25-24(30-14-12-29(13-15-30)22-10-5-6-11-26-22)27-18-20-8-7-9-21(17-20)28-23(31)16-19(2)3;/h5-11,17,19H,4,12-16,18H2,1-3H3,(H,25,27)(H,28,31);1H
InChIKeyGKZFMKHJAHDVBX-UHFFFAOYSA-N
MW550.49 g/mol
LogP3.97
Rot. Bonds7

About N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide

N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (PubChem CID 111220192) has the molecular formula C24H35IN6O and a molecular weight of 550.49 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
PubChem CID111220192
Molecular FormulaC24H35IN6O
Molecular Weight550.49 g/mol
Exact Mass550.19
IUPAC NameN-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)N1CCN(c2ccccn2)CC1.I
InChIInChI=1S/C24H34N6O.HI/c1-4-25-24(30-14-12-29(13-15-30)22-10-5-6-11-26-22)27-18-20-8-7-9-21(17-20)28-23(31)16-19(2)3;/h5-11,17,19H,4,12-16,18H2,1-3H3,(H,25,27)(H,28,31);1H
InChIKeyGKZFMKHJAHDVBX-UHFFFAOYSA-N
XLogP3.97
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110964093
2-[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 111219525
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220797
N-ethyl-N'-[[3-(2-methoxyethoxy)phenyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219476
N-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 110961808
N-(3-ethylphenyl)-2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 111219946
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 111221134
N-ethyl-N'-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221136
N-ethyl-4-pyridin-2-yl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111220147
N-[3-[[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111219478
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135
2-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111219773

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide (CID 111220192) is N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)N1CCN(c2ccccn2)CC1.I.
What is the InChIKey of N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
The InChIKey is GKZFMKHJAHDVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O.HI/c1-4-25-24(30-14-12-29(13-15-30)22-10-5-6-11-26-22)27-18-20-8-7-9-21(17-20)28-23(31)16-19(2)3;/h5-11,17,19H,4,12-16,18H2,1-3H3,(H,25,27)(H,28,31);1H.
What are the key properties of N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide?
N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide is sourced from PubChem (CID 111220192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).