N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide

C17H35N5O2 — CID 111369639

IUPACN-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C17H35N5O2/c1-13(2)11-22-7-8-24-14(12-22)9-19-16(18-6)20-10-15(23)21-17(3,4)5/h13-14H,7-12H2,1-6H3,(H,21,23)(H2,18,19,20)
InChIKeyBWWPTAGBXOXKDF-UHFFFAOYSA-N
MW341.50 g/mol
LogP0.42
Rot. Bonds6

About N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111369639) has the molecular formula C17H35N5O2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111369639
Molecular FormulaC17H35N5O2
Molecular Weight341.50 g/mol
Exact Mass341.28
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C17H35N5O2/c1-13(2)11-22-7-8-24-14(12-22)9-19-16(18-6)20-10-15(23)21-17(3,4)5/h13-14H,7-12H2,1-6H3,(H,21,23)(H2,18,19,20)
InChIKeyBWWPTAGBXOXKDF-UHFFFAOYSA-N
XLogP0.42
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 50.42
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'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833
N-(4-fluorophenyl)-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide
CID 111368761
N-tert-butyl-2-[[ethylamino-[[4-(2-methylpropyl)morpholin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111368612
2-methyl-1-(4-methylpentyl)-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369605
methyl 3-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111368840
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111573590
2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111369603
1-(2-ethylsulfonylethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369441
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111369917
N-tert-butyl-3-[[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111369242
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369903
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111634885

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide (CID 111369639) is N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is BWWPTAGBXOXKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O2/c1-13(2)11-22-7-8-24-14(12-22)9-19-16(18-6)20-10-15(23)21-17(3,4)5/h13-14H,7-12H2,1-6H3,(H,21,23)(H2,18,19,20).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 341.50 g/mol, XLogP of 0.42, 6 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'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111369639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).