methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide

C17H35IN4O2 — CID 111017678

IUPACmethyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCCCC(=O)OC)NCC)CC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-4-12-21-13-9-15(10-14-21)20-17(18-5-2)19-11-7-6-8-16(22)23-3;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyURXAXPKHQJTZCA-UHFFFAOYSA-N
MW454.40 g/mol
LogP2.38
Rot. Bonds9

About methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide

methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide (PubChem CID 111017678) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
PubChem CID111017678
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Namemethyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCCCC(=O)OC)NCC)CC1.I
InChIInChI=1S/C17H34N4O2.HI/c1-4-12-21-13-9-15(10-14-21)20-17(18-5-2)19-11-7-6-8-16(22)23-3;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H
InChIKeyURXAXPKHQJTZCA-UHFFFAOYSA-N
XLogP2.38
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
methyl 6-[[(cyclohexylamino)-(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 110958462
methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
CID 111316336
1-ethyl-2-(4-methylsulfanylbutyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791550
1-ethyl-2-(5-methylhexyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791545
2-(2-butoxyethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019880
2-[4-(diethylamino)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017571
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111019948
methyl 5-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111143203
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019470
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017357
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate
CID 111019949

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide (CID 111017678) is methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide is CCCN1CCC(N/C(=N/CCCCC(=O)OC)NCC)CC1.I.
What is the InChIKey of methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide?
The InChIKey is URXAXPKHQJTZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-4-12-21-13-9-15(10-14-21)20-17(18-5-2)19-11-7-6-8-16(22)23-3;/h15H,4-14H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111017678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).