3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide

C26H37N5O — CID 109457532

IUPAC3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NC2CCN(Cc3ccccc3)C(C)C2)c1
InChIInChI=1S/C26H37N5O/c1-4-27-25(32)23-13-9-12-22(17-23)18-29-26(28-5-2)30-24-14-15-31(20(3)16-24)19-21-10-7-6-8-11-21/h6-13,17,20,24H,4-5,14-16,18-19H2,1-3H3,(H,27,32)(H2,28,29,30)
InChIKeyGXKALXGGBAORRP-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.54
Rot. Bonds8

About 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide

3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (PubChem CID 109457532) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
PubChem CID109457532
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC Name3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NC2CCN(Cc3ccccc3)C(C)C2)c1
InChIInChI=1S/C26H37N5O/c1-4-27-25(32)23-13-9-12-22(17-23)18-29-26(28-5-2)30-24-14-15-31(20(3)16-24)19-21-10-7-6-8-11-21/h6-13,17,20,24H,4-5,14-16,18-19H2,1-3H3,(H,27,32)(H2,28,29,30)
InChIKeyGXKALXGGBAORRP-UHFFFAOYSA-N
XLogP3.54
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.54
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'}

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 109459448
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 109457787
2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 109458992
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109458712
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109458515
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109457513
tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate
CID 109459190
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 109458083
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 109458943
2-[[N'-benzyl-N-(1-benzyl-2-methylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043146

Frequently Asked Questions

What is the IUPAC name of 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (CID 109457532) is 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(C/N=C(\NCC)NC2CCN(Cc3ccccc3)C(C)C2)c1.
What is the InChIKey of 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The InChIKey is GXKALXGGBAORRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-4-27-25(32)23-13-9-12-22(17-23)18-29-26(28-5-2)30-24-14-15-31(20(3)16-24)19-21-10-7-6-8-11-21/h6-13,17,20,24H,4-5,14-16,18-19H2,1-3H3,(H,27,32)(H2,28,29,30).
What are the key properties of 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide has a molecular weight of 435.62 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide is sourced from PubChem (CID 109457532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).