N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C22H30N4O2 — CID 111251723

IUPACN-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H30N4O2/c1-22(2,3)26-20(27)18-10-6-8-16(12-18)14-24-21(23-4)25-15-17-9-7-11-19(13-17)28-5/h6-13H,14-15H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyWLQSWWRFMRDHGH-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.09
Rot. Bonds6

About N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111251723) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111251723
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C22H30N4O2/c1-22(2,3)26-20(27)18-10-6-8-16(12-18)14-24-21(23-4)25-15-17-9-7-11-19(13-17)28-5/h6-13H,14-15H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyWLQSWWRFMRDHGH-UHFFFAOYSA-N
XLogP3.09
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.09
H-Bond Donors ≤ 53
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

N-tert-butyl-3-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111006279
N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111635996
N-tert-butyl-3-[[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111174855
N-tert-butyl-3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111237950
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248862
N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111394074
3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111182532
N-tert-butyl-3-[[[N'-methyl-N-(4-methylcyclohexyl)carbamimidoyl]amino]methyl]benzamide
CID 111257153
N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382733
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111251723) is N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1cccc(OC)c1)NCc1cccc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is WLQSWWRFMRDHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-22(2,3)26-20(27)18-10-6-8-16(12-18)14-24-21(23-4)25-15-17-9-7-11-19(13-17)28-5/h6-13H,14-15H2,1-5H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 382.51 g/mol, XLogP of 3.09, 6 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-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111251723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).