N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide

C21H35N5O2 — CID 111370327

IUPACN-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCNC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H35N5O2/c1-3-22-21(24-12-6-16-26-15-5-4-7-17(26)2)25-14-13-23-20(28)18-8-10-19(27)11-9-18/h8-11,17,27H,3-7,12-16H2,1-2H3,(H,23,28)(H2,22,24,25)
InChIKeyWORDNPUTYIOSKP-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.94
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide

N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide (PubChem CID 111370327) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
PubChem CID111370327
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCNC(=O)c1ccc(O)cc1
InChIInChI=1S/C21H35N5O2/c1-3-22-21(24-12-6-16-26-15-5-4-7-17(26)2)25-14-13-23-20(28)18-8-10-19(27)11-9-18/h8-11,17,27H,3-7,12-16H2,1-2H3,(H,23,28)(H2,22,24,25)
InChIKeyWORDNPUTYIOSKP-UHFFFAOYSA-N
XLogP1.94
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.94
H-Bond Donors ≤ 54
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-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 110940002
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370345
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110940001
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111397118
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968
4-amino-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 38989093
3-[2-[[N-ethyl-N'-[4-(2-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634368
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111573643
1-ethyl-3-(5-methoxypentyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371594
1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111370318

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide (CID 111370327) is N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide is CCN/C(=N\CCCN1CCCCC1C)NCCNC(=O)c1ccc(O)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide?
The InChIKey is WORDNPUTYIOSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-3-22-21(24-12-6-16-26-15-5-4-7-17(26)2)25-14-13-23-20(28)18-8-10-19(27)11-9-18/h8-11,17,27H,3-7,12-16H2,1-2H3,(H,23,28)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide?
N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide has a molecular weight of 389.54 g/mol, XLogP of 1.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide is sourced from PubChem (CID 111370327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).