tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C21H37IN4O4 — CID 111885684

IUPACtert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCCOc1ccc(C/N=C(\NCC)NCCNC(=O)OC(C)(C)C)cc1OC.I
InChIInChI=1S/C21H36N4O4.HI/c1-7-13-28-17-10-9-16(14-18(17)27-6)15-25-19(22-8-2)23-11-12-24-20(26)29-21(3,4)5;/h9-10,14H,7-8,11-13,15H2,1-6H3,(H,24,26)(H2,22,23,25);1H
InChIKeyYYWJMWISYZQAIS-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.68
Rot. Bonds10

About tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111885684) has the molecular formula C21H37IN4O4 and a molecular weight of 536.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111885684
Molecular FormulaC21H37IN4O4
Molecular Weight536.46 g/mol
Exact Mass536.19
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCCOc1ccc(C/N=C(\NCC)NCCNC(=O)OC(C)(C)C)cc1OC.I
InChIInChI=1S/C21H36N4O4.HI/c1-7-13-28-17-10-9-16(14-18(17)27-6)15-25-19(22-8-2)23-11-12-24-20(26)29-21(3,4)5;/h9-10,14H,7-8,11-13,15H2,1-6H3,(H,24,26)(H2,22,23,25);1H
InChIKeyYYWJMWISYZQAIS-UHFFFAOYSA-N
XLogP3.68
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
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-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883755
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
tert-butyl N-[3-[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887440
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110979662
N-ethyl-2-[4-[[[ethylamino(propylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111227558
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111885684) is tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCCOc1ccc(C/N=C(\NCC)NCCNC(=O)OC(C)(C)C)cc1OC.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is YYWJMWISYZQAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4.HI/c1-7-13-28-17-10-9-16(14-18(17)27-6)15-25-19(22-8-2)23-11-12-24-20(26)29-21(3,4)5;/h9-10,14H,7-8,11-13,15H2,1-6H3,(H,24,26)(H2,22,23,25);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111885684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).