N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide

C15H31N5O — CID 111262119

IUPACN-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCN1CCCC1CN/C(=N/C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C15H31N5O/c1-6-20-9-7-8-12(20)10-17-14(16-5)18-11-13(21)19-15(2,3)4/h12H,6-11H2,1-5H3,(H,19,21)(H2,16,17,18)
InChIKeyDDTIGDPVMPGRGW-UHFFFAOYSA-N
MW297.45 g/mol
LogP0.55
Rot. Bonds5

About N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111262119) has the molecular formula C15H31N5O and a molecular weight of 297.45 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111262119
Molecular FormulaC15H31N5O
Molecular Weight297.45 g/mol
Exact Mass297.25
IUPAC NameN-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESCCN1CCCC1CN/C(=N/C)NCC(=O)NC(C)(C)C
InChIInChI=1S/C15H31N5O/c1-6-20-9-7-8-12(20)10-17-14(16-5)18-11-13(21)19-15(2,3)4/h12H,6-11H2,1-5H3,(H,19,21)(H2,16,17,18)
InChIKeyDDTIGDPVMPGRGW-UHFFFAOYSA-N
XLogP0.55
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 50.55
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-2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384659
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111261069
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111843146
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500638
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
tert-butyl 3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467151
1-cyclopentyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 110991413
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111263043
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111783505
ethyl 4-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328685
N-tert-butyl-2-[[N-[(1,4-dimethylpiperazin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111831743
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111262119) is N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is CCN1CCCC1CN/C(=N/C)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is DDTIGDPVMPGRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O/c1-6-20-9-7-8-12(20)10-17-14(16-5)18-11-13(21)19-15(2,3)4/h12H,6-11H2,1-5H3,(H,19,21)(H2,16,17,18).
What are the key properties of N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 297.45 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111262119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).