tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C22H43IN4O4 — CID 111643027

IUPACtert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCN(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C22H42N4O4.HI/c1-5-23-20(24-11-6-14-29-17-18-9-15-28-16-10-18)25-12-13-26(19-7-8-19)21(27)30-22(2,3)4;/h18-19H,5-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyNBDVOQYQBXTNSM-UHFFFAOYSA-N
MW554.51 g/mol
LogP3.39
Rot. Bonds11

About tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111643027) has the molecular formula C22H43IN4O4 and a molecular weight of 554.51 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111643027
Molecular FormulaC22H43IN4O4
Molecular Weight554.51 g/mol
Exact Mass554.23
IUPAC Nametert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCOCC1)NCCN(C(=O)OC(C)(C)C)C1CC1.I
InChIInChI=1S/C22H42N4O4.HI/c1-5-23-20(24-11-6-14-29-17-18-9-15-28-16-10-18)25-12-13-26(19-7-8-19)21(27)30-22(2,3)4;/h18-19H,5-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyNBDVOQYQBXTNSM-UHFFFAOYSA-N
XLogP3.39
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642585
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642588
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643071
3-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111642133
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111643509
1-ethyl-3-(2-methoxyethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643487
tert-butyl N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111392495
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644681
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988330
1-(2-butoxyethyl)-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643791
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644682
1-ethyl-3-(2-methylsulfonylethyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111643027) is tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CCCOCC1CCOCC1)NCCN(C(=O)OC(C)(C)C)C1CC1.I.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is NBDVOQYQBXTNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O4.HI/c1-5-23-20(24-11-6-14-29-17-18-9-15-28-16-10-18)25-12-13-26(19-7-8-19)21(27)30-22(2,3)4;/h18-19H,5-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 554.51 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111643027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).