N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide

C20H25N5O2 — CID 110969366

IUPACN-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NCc1ccccn1
InChIInChI=1S/C20H25N5O2/c1-21-20(24-13-17-6-2-3-10-22-17)23-12-15-5-4-7-18(11-15)27-14-19(26)25-16-8-9-16/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,25,26)(H2,21,23,24)
InChIKeyCPOCYIXLARGPPN-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.60
Rot. Bonds8

About N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide

N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 110969366) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID110969366
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESC/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NCc1ccccn1
InChIInChI=1S/C20H25N5O2/c1-21-20(24-13-17-6-2-3-10-22-17)23-12-15-5-4-7-18(11-15)27-14-19(26)25-16-8-9-16/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,25,26)(H2,21,23,24)
InChIKeyCPOCYIXLARGPPN-UHFFFAOYSA-N
XLogP1.60
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.60
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'}

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Related Compounds

2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 110971170
2-[3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 110965752
N-cyclopropyl-2-[3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111856724
2-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111883251
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
N-cyclopropyl-2-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111276479
N-cyclopropyl-2-[3-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111171226
N-ethyl-2-[3-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111192611
N-cyclopropyl-2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111172764
2-[3-[[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111947238

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 110969366) is N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide is C/N=C(/NCc1cccc(OCC(=O)NC2CC2)c1)NCc1ccccn1.
What is the InChIKey of N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is CPOCYIXLARGPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-21-20(24-13-17-6-2-3-10-22-17)23-12-15-5-4-7-18(11-15)27-14-19(26)25-16-8-9-16/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,25,26)(H2,21,23,24).
What are the key properties of N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 367.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 110969366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).