N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide

C21H35N5O2 — CID 111019855

IUPACN-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCCN1CCC(N/C(=N/C)NCc2cccc(OCC(=O)NCC)c2)CC1
InChIInChI=1S/C21H35N5O2/c1-4-11-26-12-9-18(10-13-26)25-21(22-3)24-15-17-7-6-8-19(14-17)28-16-20(27)23-5-2/h6-8,14,18H,4-5,9-13,15-16H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyQOZWGZWBQSFBML-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.74
Rot. Bonds9

About N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide

N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide (PubChem CID 111019855) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide
PubChem CID111019855
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide
SMILESCCCN1CCC(N/C(=N/C)NCc2cccc(OCC(=O)NCC)c2)CC1
InChIInChI=1S/C21H35N5O2/c1-4-11-26-12-9-18(10-13-26)25-21(22-3)24-15-17-7-6-8-19(14-17)28-16-20(27)23-5-2/h6-8,14,18H,4-5,9-13,15-16H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyQOZWGZWBQSFBML-UHFFFAOYSA-N
XLogP1.74
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.74
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

N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111019267
ethyl 4-[[N-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328920
2-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 110985322
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111020023
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111017303
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111255685
2-[3-[[[N'-methyl-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111996440
1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
CID 110956920
2-[3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 110953461
2-[3-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765564
ethyl 4-[[N'-methyl-N-[(3-phenylmethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329582
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111020019

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
The IUPAC name of N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide (CID 111019855) is N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
The canonical SMILES for N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide is CCCN1CCC(N/C(=N/C)NCc2cccc(OCC(=O)NCC)c2)CC1.
What is the InChIKey of N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
The InChIKey is QOZWGZWBQSFBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-4-11-26-12-9-18(10-13-26)25-21(22-3)24-15-17-7-6-8-19(14-17)28-16-20(27)23-5-2/h6-8,14,18H,4-5,9-13,15-16H2,1-3H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide?
N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide has a molecular weight of 389.54 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111019855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).