2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide

C15H27N5O — CID 111991963

IUPAC2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCc1ccn(C)c1
InChIInChI=1S/C15H27N5O/c1-15(2,3)13(21)17-7-8-18-14(16-4)19-10-12-6-9-20(5)11-12/h6,9,11H,7-8,10H2,1-5H3,(H,17,21)(H2,16,18,19)
InChIKeyNTWPEERQSXPIOV-UHFFFAOYSA-N
MW293.41 g/mol
LogP0.85
Rot. Bonds5

About 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide

2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide (PubChem CID 111991963) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
PubChem CID111991963
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCc1ccn(C)c1
InChIInChI=1S/C15H27N5O/c1-15(2,3)13(21)17-7-8-18-14(16-4)19-10-12-6-9-20(5)11-12/h6,9,11H,7-8,10H2,1-5H3,(H,17,21)(H2,16,18,19)
InChIKeyNTWPEERQSXPIOV-UHFFFAOYSA-N
XLogP0.85
TPSA70.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 50.85
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

2,2-dimethyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111941165
4-[[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874982
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111967974
2-hydroxy-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide
CID 106509800
2-amino-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide
CID 83621902
1-(3-butoxypropyl)-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967244
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967480
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-(naphthalen-1-ylmethyl)guanidine
CID 111977886
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111991155
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967870
N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111230275
2-[3-[[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111991154

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide (CID 111991963) is 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide is C/N=C(\NCCNC(=O)C(C)(C)C)NCc1ccn(C)c1.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide?
The InChIKey is NTWPEERQSXPIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O/c1-15(2,3)13(21)17-7-8-18-14(16-4)19-10-12-6-9-20(5)11-12/h6,9,11H,7-8,10H2,1-5H3,(H,17,21)(H2,16,18,19).
What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide?
2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide has a molecular weight of 293.41 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]ethyl]propanamide is sourced from PubChem (CID 111991963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).