ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide

C16H32IN3O3 — CID 111392766

IUPACethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCCOCC1CC1.I
InChIInChI=1S/C16H31N3O3.HI/c1-3-17-16(18-10-5-7-15(20)22-4-2)19-11-6-12-21-13-14-8-9-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyUKAWAHKFALCFCB-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.32
Rot. Bonds12

About ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide

ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide (PubChem CID 111392766) has the molecular formula C16H32IN3O3 and a molecular weight of 441.35 g/mol. Its IUPAC name is ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
PubChem CID111392766
Molecular FormulaC16H32IN3O3
Molecular Weight441.35 g/mol
Exact Mass441.15
IUPAC Nameethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
SMILESCCN/C(=N\CCCC(=O)OCC)NCCCOCC1CC1.I
InChIInChI=1S/C16H31N3O3.HI/c1-3-17-16(18-10-5-7-15(20)22-4-2)19-11-6-12-21-13-14-8-9-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyUKAWAHKFALCFCB-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'}

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Related Compounds

ethyl 4-[[ethylamino-[3-(oxan-4-ylmethoxy)propylamino]methylidene]amino]butanoate
CID 111644660
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
ethyl 4-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111390553
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111390694
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052
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
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495
2-[3-(cyclopropylmethoxy)propyl]-1-[4-(diethylamino)butyl]-3-ethylguanidine;hydroiodide
CID 111392852
ethyl 4-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]butanoate;hydroiodide
CID 111005438
3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111642133
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111392380

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide (CID 111392766) is ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide is CCN/C(=N\CCCC(=O)OCC)NCCCOCC1CC1.I.
What is the InChIKey of ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide?
The InChIKey is UKAWAHKFALCFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3.HI/c1-3-17-16(18-10-5-7-15(20)22-4-2)19-11-6-12-21-13-14-8-9-14;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide?
ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;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 ethyl 4-[[[3-(cyclopropylmethoxy)propylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide is sourced from PubChem (CID 111392766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).