N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide

C22H30N4O — CID 111172665

IUPACN-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C22H30N4O/c1-4-24-21(27)20-14-12-19(13-15-20)16-25-22(23-3)26-17(2)10-11-18-8-6-5-7-9-18/h5-9,12-15,17H,4,10-11,16H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyOHJGLYPBVRBLBJ-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.12
Rot. Bonds8

About N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide

N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111172665) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111172665
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC NameN-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NC(C)CCc2ccccc2)cc1
InChIInChI=1S/C22H30N4O/c1-4-24-21(27)20-14-12-19(13-15-20)16-25-22(23-3)26-17(2)10-11-18-8-6-5-7-9-18/h5-9,12-15,17H,4,10-11,16H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyOHJGLYPBVRBLBJ-UHFFFAOYSA-N
XLogP3.12
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
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-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172144
4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172270
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171683
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111792842
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204119
N-ethyl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111004534

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide (CID 111172665) is N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1ccc(CN/C(=N/C)NC(C)CCc2ccccc2)cc1.
What is the InChIKey of N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is OHJGLYPBVRBLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-4-24-21(27)20-14-12-19(13-15-20)16-25-22(23-3)26-17(2)10-11-18-8-6-5-7-9-18/h5-9,12-15,17H,4,10-11,16H2,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide?
N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 366.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111172665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).