N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide

C19H26N4OS — CID 111668256

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NC(C)c1cccs1
InChIInChI=1S/C19H26N4OS/c1-14(17-9-6-12-25-17)22-19(20-2)21-11-10-15-7-5-8-16(13-15)18(24)23(3)4/h5-9,12-14H,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyBREVLNJYUCKVHM-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.92
Rot. Bonds6

About N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111668256) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111668256
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NC(C)c1cccs1
InChIInChI=1S/C19H26N4OS/c1-14(17-9-6-12-25-17)22-19(20-2)21-11-10-15-7-5-8-16(13-15)18(24)23(3)4/h5-9,12-14H,10-11H2,1-4H3,(H2,20,21,22)
InChIKeyBREVLNJYUCKVHM-UHFFFAOYSA-N
XLogP2.92
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
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

N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111772768
N-[3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111670460
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[3-(butan-2-ylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669349
N,N-dimethyl-3-[2-[[N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668691
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670382

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide (CID 111668256) is N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NC(C)c1cccs1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is BREVLNJYUCKVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-14(17-9-6-12-25-17)22-19(20-2)21-11-10-15-7-5-8-16(13-15)18(24)23(3)4/h5-9,12-14H,10-11H2,1-4H3,(H2,20,21,22).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 358.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111668256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).