N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C24H33IN4O2 — CID 111172764

IUPACN-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C24H32N4O2.HI/c1-18(11-12-19-7-4-3-5-8-19)27-24(25-2)26-16-20-9-6-10-22(15-20)30-17-23(29)28-21-13-14-21;/h3-10,15,18,21H,11-14,16-17H2,1-2H3,(H,28,29)(H2,25,26,27);1H
InChIKeyGRCHRBHUBWCLOK-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.65
Rot. Bonds10

About N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111172764) has the molecular formula C24H33IN4O2 and a molecular weight of 536.46 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111172764
Molecular FormulaC24H33IN4O2
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC NameN-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C24H32N4O2.HI/c1-18(11-12-19-7-4-3-5-8-19)27-24(25-2)26-16-20-9-6-10-22(15-20)30-17-23(29)28-21-13-14-21;/h3-10,15,18,21H,11-14,16-17H2,1-2H3,(H,28,29)(H2,25,26,27);1H
InChIKeyGRCHRBHUBWCLOK-UHFFFAOYSA-N
XLogP3.65
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.65
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'}

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Related Compounds

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CID 111173727
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CID 110953461
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
2-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide
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2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
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CID 111310152
N-cyclopropyl-2-[3-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111171226
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CID 110969366
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111856724
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111686112
N-cyclopropyl-2-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111605480
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111705064

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111172764) is N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NC(C)CCc1ccccc1.I.
What is the InChIKey of N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is GRCHRBHUBWCLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2.HI/c1-18(11-12-19-7-4-3-5-8-19)27-24(25-2)26-16-20-9-6-10-22(15-20)30-17-23(29)28-21-13-14-21;/h3-10,15,18,21H,11-14,16-17H2,1-2H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111172764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).