3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide

C19H39N5O — CID 111937427

IUPAC3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C19H39N5O/c1-5-11-21-18(25)10-12-22-19(20-4)23-15-17(16(2)3)24-13-8-6-7-9-14-24/h16-17H,5-15H2,1-4H3,(H,21,25)(H2,20,22,23)
InChIKeyBLBXSUMQXPZRCJ-UHFFFAOYSA-N
MW353.56 g/mol
LogP1.97
Rot. Bonds9

About 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide

3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111937427) has the molecular formula C19H39N5O and a molecular weight of 353.56 g/mol. Its IUPAC name is 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
PubChem CID111937427
Molecular FormulaC19H39N5O
Molecular Weight353.56 g/mol
Exact Mass353.32
IUPAC Name3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(C(C)C)N1CCCCCC1
InChIInChI=1S/C19H39N5O/c1-5-11-21-18(25)10-12-22-19(20-4)23-15-17(16(2)3)24-13-8-6-7-9-14-24/h16-17H,5-15H2,1-4H3,(H,21,25)(H2,20,22,23)
InChIKeyBLBXSUMQXPZRCJ-UHFFFAOYSA-N
XLogP1.97
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 51.97
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

3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111416418
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
2-methyl-1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-propylguanidine
CID 111225783
3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111320173
3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111316687
N-(3-methyl-2-pyrrolidin-1-ylbutyl)pentanamide
CID 110402962
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109473149
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-2-methylguanidine;hydroiodide
CID 111567248
1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110927044
3-[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111347076
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111937360
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111937136

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide (CID 111937427) is 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)NCC(C(C)C)N1CCCCCC1.
What is the InChIKey of 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is BLBXSUMQXPZRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O/c1-5-11-21-18(25)10-12-22-19(20-4)23-15-17(16(2)3)24-13-8-6-7-9-14-24/h16-17H,5-15H2,1-4H3,(H,21,25)(H2,20,22,23).
What are the key properties of 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide?
3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 353.56 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111937427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).