N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide

C21H35N5O2 — CID 111309046

IUPACN-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)NCCNC(C)=O
InChIInChI=1S/C21H35N5O2/c1-4-22-21(24-13-12-23-17(2)27)25-16-20(26-14-6-5-7-15-26)18-8-10-19(28-3)11-9-18/h8-11,20H,4-7,12-16H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyHJTPMLMUDFMBPV-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.91
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide

N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide (PubChem CID 111309046) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide
PubChem CID111309046
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)NCCNC(C)=O
InChIInChI=1S/C21H35N5O2/c1-4-22-21(24-13-12-23-17(2)27)25-16-20(26-14-6-5-7-15-26)18-8-10-19(28-3)11-9-18/h8-11,20H,4-7,12-16H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyHJTPMLMUDFMBPV-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308816
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 111308896
methyl 3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanoate
CID 111292071
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111291933
N,N-diethyl-3-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]propanamide
CID 111292145
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111291496
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292063
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292153
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291622
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111246809

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide (CID 111309046) is N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCCC1)NCCNC(C)=O.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is HJTPMLMUDFMBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-4-22-21(24-13-12-23-17(2)27)25-16-20(26-14-6-5-7-15-26)18-8-10-19(28-3)11-9-18/h8-11,20H,4-7,12-16H2,1-3H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide?
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 389.54 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111309046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).