N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide

C22H30N4O2 — CID 111005239

IUPACN-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCCOc2ccccc2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-17(2)26-21(27)19-12-10-18(11-13-19)16-25-22(23-3)24-14-15-28-20-8-6-5-7-9-20/h5-13,17H,4,14-16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyZWCSAVAFNQLADT-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.96
Rot. Bonds9

About N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide

N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111005239) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111005239
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1ccc(CN/C(=N/C)NCCOc2ccccc2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-17(2)26-21(27)19-12-10-18(11-13-19)16-25-22(23-3)24-14-15-28-20-8-6-5-7-9-20/h5-13,17H,4,14-16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyZWCSAVAFNQLADT-UHFFFAOYSA-N
XLogP2.96
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111004534
N-butan-2-yl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide
CID 111225317
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
N-butan-2-yl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111405184
N-butan-2-yl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977787
N-butan-2-yl-4-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111183764
N-butan-2-yl-3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276670
N-butan-2-yl-4-(2-phenoxyethoxy)benzamide
CID 17137407
N-butan-2-yl-4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111215469
N-butan-2-yl-4-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110968851
N-butan-2-yl-4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109460448
N-butan-2-yl-4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873620

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide (CID 111005239) is N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1ccc(CN/C(=N/C)NCCOc2ccccc2)cc1.
What is the InChIKey of N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is ZWCSAVAFNQLADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-17(2)26-21(27)19-12-10-18(11-13-19)16-25-22(23-3)24-14-15-28-20-8-6-5-7-9-20/h5-13,17H,4,14-16H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 382.51 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111005239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).