tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

C23H40IN5O3 — CID 111886710

IUPACtert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C23H39N5O3.HI/c1-6-24-21(25-12-8-13-26-22(29)31-23(2,3)4)27-16-18-11-14-28(17-18)19-9-7-10-20(15-19)30-5;/h7,9-10,15,18H,6,8,11-14,16-17H2,1-5H3,(H,26,29)(H2,24,25,27);1H
InChIKeyCLJYYPFVTQFUFQ-UHFFFAOYSA-N
MW561.51 g/mol
LogP3.61
Rot. Bonds9

About tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111886710) has the molecular formula C23H40IN5O3 and a molecular weight of 561.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111886710
Molecular FormulaC23H40IN5O3
Molecular Weight561.51 g/mol
Exact Mass561.22
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NCCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C23H39N5O3.HI/c1-6-24-21(25-12-8-13-26-22(29)31-23(2,3)4)27-16-18-11-14-28(17-18)19-9-7-10-20(15-19)30-5;/h7,9-10,15,18H,6,8,11-14,16-17H2,1-5H3,(H,26,29)(H2,24,25,27);1H
InChIKeyCLJYYPFVTQFUFQ-UHFFFAOYSA-N
XLogP3.61
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 53.61
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'}

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Related Compounds

N-[2-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927575
1-(3-butoxypropyl)-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111239132
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111393030
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402389
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971133
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111340741
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111396487
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111624597
2-[[ethylamino-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365930
1-ethyl-3-(3-methoxypropyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110975598
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111886710) is tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NCCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is CLJYYPFVTQFUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3.HI/c1-6-24-21(25-12-8-13-26-22(29)31-23(2,3)4)27-16-18-11-14-28(17-18)19-9-7-10-20(15-19)30-5;/h7,9-10,15,18H,6,8,11-14,16-17H2,1-5H3,(H,26,29)(H2,24,25,27);1H.
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111886710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).