2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide

C19H31N5O — CID 111370983

IUPAC2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCCCN1CCCCC1C)NCC(=O)Nc1ccccc1
InChIInChI=1S/C19H31N5O/c1-16-9-6-7-13-24(16)14-8-12-21-19(20-2)22-15-18(25)23-17-10-4-3-5-11-17/h3-5,10-11,16H,6-9,12-15H2,1-2H3,(H,23,25)(H2,20,21,22)
InChIKeyRGRUANGYVAJOET-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.05
Rot. Bonds7

About 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide

2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide (PubChem CID 111370983) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide
PubChem CID111370983
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide
SMILESC/N=C(/NCCCN1CCCCC1C)NCC(=O)Nc1ccccc1
InChIInChI=1S/C19H31N5O/c1-16-9-6-7-13-24(16)14-8-12-21-19(20-2)22-15-18(25)23-17-10-4-3-5-11-17/h3-5,10-11,16H,6-9,12-15H2,1-2H3,(H,23,25)(H2,20,21,22)
InChIKeyRGRUANGYVAJOET-UHFFFAOYSA-N
XLogP2.05
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.05
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

1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370121
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135998
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370199
N-(2-methoxyethyl)-2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111370482
N-[2-[3-(2-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 85018800
2-methyl-N-[2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]propanamide
CID 111371125
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111264459
2-methyl-N-[3-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111370976
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370825

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide (CID 111370983) is 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide is C/N=C(/NCCCN1CCCCC1C)NCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide?
The InChIKey is RGRUANGYVAJOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-16-9-6-7-13-24(16)14-8-12-21-19(20-2)22-15-18(25)23-17-10-4-3-5-11-17/h3-5,10-11,16H,6-9,12-15H2,1-2H3,(H,23,25)(H2,20,21,22).
What are the key properties of 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide?
2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide has a molecular weight of 345.49 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-phenylacetamide is sourced from PubChem (CID 111370983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).