N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide

C25H36N4O2 — CID 111403353

IUPACN-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H36N4O2/c1-19(21-12-7-6-8-13-21)31-16-10-15-27-24(26-5)28-18-20-11-9-14-22(17-20)23(30)29-25(2,3)4/h6-9,11-14,17,19H,10,15-16,18H2,1-5H3,(H,29,30)(H2,26,27,28)
InChIKeyVZXXTTXSOCFAFZ-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.05
Rot. Bonds9

About N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide

N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111403353) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111403353
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC NameN-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H36N4O2/c1-19(21-12-7-6-8-13-21)31-16-10-15-27-24(26-5)28-18-20-11-9-14-22(17-20)23(30)29-25(2,3)4/h6-9,11-14,17,19H,10,15-16,18H2,1-5H3,(H,29,30)(H2,26,27,28)
InChIKeyVZXXTTXSOCFAFZ-UHFFFAOYSA-N
XLogP4.05
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.05
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'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide
CID 111006279
N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111402913
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403571
2-methyl-1-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403100
N-tert-butyl-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248862
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403784
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111403927
N-tert-butyl-3-[[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111408658
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
N-tert-butyl-3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111251723
N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111635996
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide (CID 111403353) is N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(\NCCCOC(C)c1ccccc1)NCc1cccc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is VZXXTTXSOCFAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-19(21-12-7-6-8-13-21)31-16-10-15-27-24(26-5)28-18-20-11-9-14-22(17-20)23(30)29-25(2,3)4/h6-9,11-14,17,19H,10,15-16,18H2,1-5H3,(H,29,30)(H2,26,27,28).
What are the key properties of N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 424.59 g/mol, XLogP of 4.05, 9 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-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111403353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).