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

C19H31N5O — CID 111670064

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC1CCN(C)C1
InChIInChI=1S/C19H31N5O/c1-20-19(22-13-16-9-11-24(4)14-16)21-10-8-15-6-5-7-17(12-15)18(25)23(2)3/h5-7,12,16H,8-11,13-14H2,1-4H3,(H2,20,21,22)
InChIKeyXFFWAVPRVMSPGA-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.05
Rot. Bonds6

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

N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111670064) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111670064
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC1CCN(C)C1
InChIInChI=1S/C19H31N5O/c1-20-19(22-13-16-9-11-24(4)14-16)21-10-8-15-6-5-7-17(12-15)18(25)23(2)3/h5-7,12,16H,8-11,13-14H2,1-4H3,(H2,20,21,22)
InChIKeyXFFWAVPRVMSPGA-UHFFFAOYSA-N
XLogP1.05
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.05
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

3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
tert-butyl 4-[[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111670656
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669177
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669505
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668493
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111358638
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670343
3-[2-[[N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668430
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111669588
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111771188
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111358637

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111670064) is N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC1CCN(C)C1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is XFFWAVPRVMSPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-20-19(22-13-16-9-11-24(4)14-16)21-10-8-15-6-5-7-17(12-15)18(25)23(2)3/h5-7,12,16H,8-11,13-14H2,1-4H3,(H2,20,21,22).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 345.49 g/mol, XLogP of 1.05, 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-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111670064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).