N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C24H34IN5O2 — CID 111346692

IUPACN-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(C)=O)c1)NCC(c1cccc(OC)c1)N1CCCC1.I
InChIInChI=1S/C24H33N5O2.HI/c1-18(30)28-21-10-6-8-19(14-21)16-26-24(25-2)27-17-23(29-12-4-5-13-29)20-9-7-11-22(15-20)31-3;/h6-11,14-15,23H,4-5,12-13,16-17H2,1-3H3,(H,28,30)(H2,25,26,27);1H
InChIKeyGUFNUJRAFPBOOU-UHFFFAOYSA-N
MW551.47 g/mol
LogP3.77
Rot. Bonds8

About N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111346692) has the molecular formula C24H34IN5O2 and a molecular weight of 551.47 g/mol. Its IUPAC name is N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111346692
Molecular FormulaC24H34IN5O2
Molecular Weight551.47 g/mol
Exact Mass551.18
IUPAC NameN-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(C)=O)c1)NCC(c1cccc(OC)c1)N1CCCC1.I
InChIInChI=1S/C24H33N5O2.HI/c1-18(30)28-21-10-6-8-19(14-21)16-26-24(25-2)27-17-23(29-12-4-5-13-29)20-9-7-11-22(15-20)31-3;/h6-11,14-15,23H,4-5,12-13,16-17H2,1-3H3,(H,28,30)(H2,25,26,27);1H
InChIKeyGUFNUJRAFPBOOU-UHFFFAOYSA-N
XLogP3.77
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111249600
1-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346573
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111347186
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111346800
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179730
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291994
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111346715
1-[(2-methoxyphenyl)methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111216049
2-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111347211
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111347010
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111346564
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111346570

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111346692) is N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(/NCc1cccc(NC(C)=O)c1)NCC(c1cccc(OC)c1)N1CCCC1.I.
What is the InChIKey of N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is GUFNUJRAFPBOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2.HI/c1-18(30)28-21-10-6-8-19(14-21)16-26-24(25-2)27-17-23(29-12-4-5-13-29)20-9-7-11-22(15-20)31-3;/h6-11,14-15,23H,4-5,12-13,16-17H2,1-3H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 551.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111346692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).