3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide

C25H35N5O — CID 111411825

IUPAC3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C25H35N5O/c1-3-27-25(29-18-22-8-7-9-23(16-22)24(31)26-2)28-17-20-10-12-21(13-11-20)19-30-14-5-4-6-15-30/h7-13,16H,3-6,14-15,17-19H2,1-2H3,(H,26,31)(H2,27,28,29)
InChIKeyUPXLPQUFMKGJDH-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.29
Rot. Bonds8

About 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide

3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 111411825) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID111411825
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C25H35N5O/c1-3-27-25(29-18-22-8-7-9-23(16-22)24(31)26-2)28-17-20-10-12-21(13-11-20)19-30-14-5-4-6-15-30/h7-13,16H,3-6,14-15,17-19H2,1-2H3,(H,26,31)(H2,27,28,29)
InChIKeyUPXLPQUFMKGJDH-UHFFFAOYSA-N
XLogP3.29
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.29
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

3-[[[ethylamino-(2-piperidin-1-ylethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111416912
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411540
3-[[[[3-(azepan-1-yl)propylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111324457
3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111900292
3-[[[ethylamino-[(1-piperidin-1-ylcyclohexyl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111292290
3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111849706
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
3-[2-[[N'-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111987753
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111257466
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide (CID 111411825) is 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is UPXLPQUFMKGJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O/c1-3-27-25(29-18-22-8-7-9-23(16-22)24(31)26-2)28-17-20-10-12-21(13-11-20)19-30-14-5-4-6-15-30/h7-13,16H,3-6,14-15,17-19H2,1-2H3,(H,26,31)(H2,27,28,29).
What are the key properties of 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide?
3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 421.59 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111411825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).