N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide

C21H36N4O — CID 111772768

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NC(C)CCCC(C)C
InChIInChI=1S/C21H36N4O/c1-16(2)9-7-10-17(3)24-21(22-4)23-14-13-18-11-8-12-19(15-18)20(26)25(5)6/h8,11-12,15-17H,7,9-10,13-14H2,1-6H3,(H2,22,23,24)
InChIKeyGFKSIYFBBOLTJM-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.31
Rot. Bonds9

About N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111772768) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111772768
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NC(C)CCCC(C)C
InChIInChI=1S/C21H36N4O/c1-16(2)9-7-10-17(3)24-21(22-4)23-14-13-18-11-8-12-19(15-18)20(26)25(5)6/h8,11-12,15-17H,7,9-10,13-14H2,1-6H3,(H2,22,23,24)
InChIKeyGFKSIYFBBOLTJM-UHFFFAOYSA-N
XLogP3.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668025
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-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
N-methyl-3-[2-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111773376
3-[2-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111771442
N,N-dimethyl-3-[2-[[N'-methyl-N-(1-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668256
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-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide (CID 111772768) is N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NC(C)CCCC(C)C.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is GFKSIYFBBOLTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-16(2)9-7-10-17(3)24-21(22-4)23-14-13-18-11-8-12-19(15-18)20(26)25(5)6/h8,11-12,15-17H,7,9-10,13-14H2,1-6H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 360.55 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111772768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).