methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide

C16H32IN3O3 — CID 111391910

IUPACmethyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCCCC(=O)OC.I
InChIInChI=1S/C16H31N3O3.HI/c1-3-17-16(18-10-5-4-7-15(20)21-2)19-11-6-12-22-13-14-8-9-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyJOLAVAAHNPZJHW-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.32
Rot. Bonds12

About methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111391910) has the molecular formula C16H32IN3O3 and a molecular weight of 441.35 g/mol. Its IUPAC name is methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111391910
Molecular FormulaC16H32IN3O3
Molecular Weight441.35 g/mol
Exact Mass441.15
IUPAC Namemethyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCCCC(=O)OC.I
InChIInChI=1S/C16H31N3O3.HI/c1-3-17-16(18-10-5-4-7-15(20)21-2)19-11-6-12-22-13-14-8-9-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyJOLAVAAHNPZJHW-UHFFFAOYSA-N
XLogP2.32
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.32
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-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111392766
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713
methyl 5-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111868883
2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide
CID 111392852
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111390694
3-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111391123
2-cyclopentyl-N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111391980
ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
CID 111644660
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495
methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide (CID 111391910) is methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide is CCN/C(=N\CCCOCC1CC1)NCCCCC(=O)OC.I.
What is the InChIKey of methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is JOLAVAAHNPZJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3.HI/c1-3-17-16(18-10-5-4-7-15(20)21-2)19-11-6-12-22-13-14-8-9-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 441.35 g/mol, XLogP of 2.32, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111391910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).