methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

C18H28IN5O3 — CID 110963462

IUPACmethyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H27N5O3.HI/c1-4-19-17(23-11-9-22(10-12-23)14(2)24)20-13-15-5-7-16(8-6-15)21-18(25)26-3;/h5-8H,4,9-13H2,1-3H3,(H,19,20)(H,21,25);1H
InChIKeyDQVRQQIUXFYMIO-UHFFFAOYSA-N
MW489.36 g/mol
LogP2.11
Rot. Bonds4

About methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 110963462) has the molecular formula C18H28IN5O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID110963462
Molecular FormulaC18H28IN5O3
Molecular Weight489.36 g/mol
Exact Mass489.12
IUPAC Namemethyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)N1CCN(C(C)=O)CC1.I
InChIInChI=1S/C18H27N5O3.HI/c1-4-19-17(23-11-9-22(10-12-23)14(2)24)20-13-15-5-7-16(8-6-15)21-18(25)26-3;/h5-8H,4,9-13H2,1-3H3,(H,19,20)(H,21,25);1H
InChIKeyDQVRQQIUXFYMIO-UHFFFAOYSA-N
XLogP2.11
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 52.11
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

methyl N-[4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]phenyl]carbamate
CID 109377765
1-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110963493
4-acetyl-N'-benzyl-N-ethylpiperazine-1-carboximidamide
CID 110962963
4-acetyl-N-ethyl-N'-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110964020
4-acetyl-N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963798
4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962972
4-acetyl-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110963484
4-acetyl-N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]piperazine-1-carboximidamide
CID 110963257
4-acetyl-N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962278
4-acetyl-N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962280
ethyl 4-[N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163903
4-acetyl-N-ethyl-N'-[(6-propoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111547014

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (CID 110963462) is methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)N1CCN(C(C)=O)CC1.I.
What is the InChIKey of methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is DQVRQQIUXFYMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3.HI/c1-4-19-17(23-11-9-22(10-12-23)14(2)24)20-13-15-5-7-16(8-6-15)21-18(25)26-3;/h5-8H,4,9-13H2,1-3H3,(H,19,20)(H,21,25);1H.
What are the key properties of methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 489.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 110963462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).