2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

C23H27IN4O2 — CID 111577140

IUPAC2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCc2ccccc2OCC2CC2)c1.I
InChIInChI=1S/C23H26N4O2.HI/c1-3-17-7-6-9-20(13-17)27-22(28)15-26-23(24-2)25-14-19-8-4-5-10-21(19)29-16-18-11-12-18;/h1,4-10,13,18H,11-12,14-16H2,2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyOBLSQNPZNQHPNH-UHFFFAOYSA-N
MW518.40 g/mol
LogP3.38
Rot. Bonds8

About 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide

2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (PubChem CID 111577140) has the molecular formula C23H27IN4O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
PubChem CID111577140
Molecular FormulaC23H27IN4O2
Molecular Weight518.40 g/mol
Exact Mass518.12
IUPAC Name2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
SMILESC#Cc1cccc(NC(=O)CN/C(=N/C)NCc2ccccc2OCC2CC2)c1.I
InChIInChI=1S/C23H26N4O2.HI/c1-3-17-7-6-9-20(13-17)27-22(28)15-26-23(24-2)25-14-19-8-4-5-10-21(19)29-16-18-11-12-18;/h1,4-10,13,18H,11-12,14-16H2,2H3,(H,27,28)(H2,24,25,26);1H
InChIKeyOBLSQNPZNQHPNH-UHFFFAOYSA-N
XLogP3.38
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.40
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111577902
N-(3-ethynylphenyl)-2-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111215480
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111576801
N-[3-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111577362
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide
CID 110990859
N-(3-ethynylphenyl)-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111361612
2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide
CID 111197480
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]acetamide
CID 111136057
N-(3-ethynylphenyl)-2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 110974643
N-(3-ethynylphenyl)-2-[(N-hexyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 111161968
tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300
N-[2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111576500

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide (CID 111577140) is 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is C#Cc1cccc(NC(=O)CN/C(=N/C)NCc2ccccc2OCC2CC2)c1.I.
What is the InChIKey of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
The InChIKey is OBLSQNPZNQHPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2.HI/c1-3-17-7-6-9-20(13-17)27-22(28)15-26-23(24-2)25-14-19-8-4-5-10-21(19)29-16-18-11-12-18;/h1,4-10,13,18H,11-12,14-16H2,2H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide?
2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide has a molecular weight of 518.40 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 111577140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).