N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

C22H35N5O3 — CID 111383828

IUPACN-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C22H35N5O3/c1-15-13-27(14-16(2)30-15)20(29)18-9-7-17(8-10-18)11-24-21(23-6)25-12-19(28)26-22(3,4)5/h7-10,15-16H,11-14H2,1-6H3,(H,26,28)(H2,23,24,25)
InChIKeyHCNLWEKCKLEDEC-UHFFFAOYSA-N
MW417.55 g/mol
LogP1.52
Rot. Bonds5

About N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111383828) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111383828
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC NameN-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C22H35N5O3/c1-15-13-27(14-16(2)30-15)20(29)18-9-7-17(8-10-18)11-24-21(23-6)25-12-19(28)26-22(3,4)5/h7-10,15-16H,11-14H2,1-6H3,(H,26,28)(H2,23,24,25)
InChIKeyHCNLWEKCKLEDEC-UHFFFAOYSA-N
XLogP1.52
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948309
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940165
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111636025
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943121
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962382
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111383520
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853038
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957318
1-cyclopentyl-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110990252
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199272
1-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229696
1-[(2-chlorophenyl)methyl]-3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174037

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111383828) is N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1ccc(C(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is HCNLWEKCKLEDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-15-13-27(14-16(2)30-15)20(29)18-9-7-17(8-10-18)11-24-21(23-6)25-12-19(28)26-22(3,4)5/h7-10,15-16H,11-14H2,1-6H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 417.55 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111383828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).