N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C20H33IN4O — CID 111210260

IUPACN-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)N2CCC(C)CC2)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-7-19(25)23-18-9-6-8-17(14-18)15-22-20(21-5-2)24-12-10-16(3)11-13-24;/h6,8-9,14,16H,4-5,7,10-13,15H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyODRVKYYBPDLQHN-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.24
Rot. Bonds6

About N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111210260) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111210260
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)N2CCC(C)CC2)c1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-7-19(25)23-18-9-6-8-17(14-18)15-22-20(21-5-2)24-12-10-16(3)11-13-24;/h6,8-9,14,16H,4-5,7,10-13,15H2,1-3H3,(H,21,22)(H,23,25);1H
InChIKeyODRVKYYBPDLQHN-UHFFFAOYSA-N
XLogP4.24
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111300792
3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]-N-propylbenzamide
CID 111212019
N-[3-[[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111153384
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]-3-methylbutanamide
CID 110964093
N-ethyl-4-methyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111210904
N-[3-[[[(cyclohexylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 110957727
N-[3-[[[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl(ethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 109444016
ethyl 4-[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163873
N-[3-[[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 110961808
N-[3-[[[C-(3,5-dimethylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111154040
ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111155802

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111210260) is N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1cccc(C/N=C(\NCC)N2CCC(C)CC2)c1.I.
What is the InChIKey of N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is ODRVKYYBPDLQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-4-7-19(25)23-18-9-6-8-17(14-18)15-22-20(21-5-2)24-12-10-16(3)11-13-24;/h6,8-9,14,16H,4-5,7,10-13,15H2,1-3H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111210260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).