4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

C20H33N5O3S — CID 111875449

IUPAC4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H33N5O3S/c1-5-21-20(23-15-17-10-12-25(13-11-17)29(4,27)28)22-14-16-6-8-18(9-7-16)19(26)24(2)3/h6-9,17H,5,10-15H2,1-4H3,(H2,21,22,23)
InChIKeyDNZSNGHOKUPOFZ-UHFFFAOYSA-N
MW423.58 g/mol
LogP1.12
Rot. Bonds7

About 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111875449) has the molecular formula C20H33N5O3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111875449
Molecular FormulaC20H33N5O3S
Molecular Weight423.58 g/mol
Exact Mass423.23
IUPAC Name4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H33N5O3S/c1-5-21-20(23-15-17-10-12-25(13-11-17)29(4,27)28)22-14-16-6-8-18(9-7-16)19(26)24(2)3/h6-9,17H,5,10-15H2,1-4H3,(H2,21,22,23)
InChIKeyDNZSNGHOKUPOFZ-UHFFFAOYSA-N
XLogP1.12
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.12
H-Bond Donors ≤ 52
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

4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874449
4-[[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874855
4-[[[ethylamino-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873441
4-[[[ethylamino-[(4-methylmorpholin-2-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874822
4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874482
1-butyl-2-[(4-methylphenyl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111090202
1-(cyclopropylmethyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111868332
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
4-[[[ethylamino-(3-methylsulfonylpropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873022
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111875449) is 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is DNZSNGHOKUPOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3S/c1-5-21-20(23-15-17-10-12-25(13-11-17)29(4,27)28)22-14-16-6-8-18(9-7-16)19(26)24(2)3/h6-9,17H,5,10-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 423.58 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(1-methylsulfonylpiperidin-4-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111875449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).