tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate

C23H39N5O3 — CID 111886859

IUPACtert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C23H39N5O3/c1-18-8-6-9-19(16-18)20(28-12-14-30-15-13-28)17-27-21(24-5)25-10-7-11-26-22(29)31-23(2,3)4/h6,8-9,16,20H,7,10-15,17H2,1-5H3,(H,26,29)(H2,24,25,27)
InChIKeyXUMWSXLQZKJWBX-UHFFFAOYSA-N
MW433.60 g/mol
LogP2.45
Rot. Bonds8

About tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111886859) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111886859
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Nametert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1cccc(C)c1)N1CCOCC1
InChIInChI=1S/C23H39N5O3/c1-18-8-6-9-19(16-18)20(28-12-14-30-15-13-28)17-27-21(24-5)25-10-7-11-26-22(29)31-23(2,3)4/h6,8-9,16,20H,7,10-15,17H2,1-5H3,(H,26,29)(H2,24,25,27)
InChIKeyXUMWSXLQZKJWBX-UHFFFAOYSA-N
XLogP2.45
TPSA87.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

tert-butyl N-[3-[[N'-methyl-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885770
1-(4-ethoxybutyl)-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111945018
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111392151
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401712
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111392150
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111170773
tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884493
tert-butyl N-[2-[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111660130
tert-butyl N-[3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886554
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183268
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111360106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate (CID 111886859) is tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1cccc(C)c1)N1CCOCC1.
What is the InChIKey of tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is XUMWSXLQZKJWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-18-8-6-9-19(16-18)20(28-12-14-30-15-13-28)17-27-21(24-5)25-10-7-11-26-22(29)31-23(2,3)4/h6,8-9,16,20H,7,10-15,17H2,1-5H3,(H,26,29)(H2,24,25,27).
What are the key properties of tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 433.60 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-methyl-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).