N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide

C22H30N4O2 — CID 111006279

IUPACN-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H30N4O2/c1-22(2,3)26-20(27)18-10-8-9-17(15-18)16-25-21(23-4)24-13-14-28-19-11-6-5-7-12-19/h5-12,15H,13-14,16H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyZOKJWRUTAHKOIR-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.96
Rot. Bonds7

About N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide

N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111006279) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111006279
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H30N4O2/c1-22(2,3)26-20(27)18-10-8-9-17(15-18)16-25-21(23-4)24-13-14-28-19-11-6-5-7-12-19/h5-12,15H,13-14,16H2,1-4H3,(H,26,27)(H2,23,24,25)
InChIKeyZOKJWRUTAHKOIR-UHFFFAOYSA-N
XLogP2.96
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111251723
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140
N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111403353
N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111635996
N-ethyl-3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410438
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
N-tert-butyl-3-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111174855
N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248862
N-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794
N-tert-butyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide
CID 111005689
3-[[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410888
N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111408658

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide (CID 111006279) is N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCOc1ccccc1)NCc1cccc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is ZOKJWRUTAHKOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-22(2,3)26-20(27)18-10-8-9-17(15-18)16-25-21(23-4)24-13-14-28-19-11-6-5-7-12-19/h5-12,15H,13-14,16H2,1-4H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide?
N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 382.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111006279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).