N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide

C20H35N5O3S — CID 110047628

IUPACN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
SMILESCC(CCS(C)(=O)=O)N/C(=N\CC(=O)N(C)C)NCCCN(C)c1ccccc1
InChIInChI=1S/C20H35N5O3S/c1-17(12-15-29(5,27)28)23-20(22-16-19(26)24(2)3)21-13-9-14-25(4)18-10-7-6-8-11-18/h6-8,10-11,17H,9,12-16H2,1-5H3,(H2,21,22,23)
InChIKeySGHWHZNBYALGRV-UHFFFAOYSA-N
MW425.60 g/mol
LogP0.96
Rot. Bonds11

About N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide (PubChem CID 110047628) has the molecular formula C20H35N5O3S and a molecular weight of 425.60 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
PubChem CID110047628
Molecular FormulaC20H35N5O3S
Molecular Weight425.60 g/mol
Exact Mass425.25
IUPAC NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
SMILESCC(CCS(C)(=O)=O)N/C(=N\CC(=O)N(C)C)NCCCN(C)c1ccccc1
InChIInChI=1S/C20H35N5O3S/c1-17(12-15-29(5,27)28)23-20(22-16-19(26)24(2)3)21-13-9-14-25(4)18-10-7-6-8-11-18/h6-8,10-11,17H,9,12-16H2,1-5H3,(H2,21,22,23)
InChIKeySGHWHZNBYALGRV-UHFFFAOYSA-N
XLogP0.96
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[1-(5-methylfuran-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111366460
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
CID 110047660
2-[[[(1-cyclopropyl-2-methoxyethyl)amino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110048709
2-[[(2-methoxyethylamino)-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047649
2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366089
N,N-dimethyl-2-[[(4-methylsulfonylbutan-2-ylamino)-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110047647
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047625
2-[[(cyclopent-3-en-1-ylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047193
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide (CID 110047628) is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide is CC(CCS(C)(=O)=O)N/C(=N\CC(=O)N(C)C)NCCCN(C)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide?
The InChIKey is SGHWHZNBYALGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S/c1-17(12-15-29(5,27)28)23-20(22-16-19(26)24(2)3)21-13-9-14-25(4)18-10-7-6-8-11-18/h6-8,10-11,17H,9,12-16H2,1-5H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide has a molecular weight of 425.60 g/mol, XLogP of 0.96, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide is sourced from PubChem (CID 110047628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).