N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide

C24H33N5O — CID 111326118

IUPACN-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C24H33N5O/c1-25-24(27-16-10-15-26-23(30)21-13-6-3-7-14-21)28-19-22(29-17-8-9-18-29)20-11-4-2-5-12-20/h2-7,11-14,22H,8-10,15-19H2,1H3,(H,26,30)(H2,25,27,28)
InChIKeyNBXVTUQTJVLACD-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.81
Rot. Bonds9

About N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide

N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide (PubChem CID 111326118) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
PubChem CID111326118
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC NameN-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
SMILESC/N=C(\NCCCNC(=O)c1ccccc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C24H33N5O/c1-25-24(27-16-10-15-26-23(30)21-13-6-3-7-14-21)28-19-22(29-17-8-9-18-29)20-11-4-2-5-12-20/h2-7,11-14,22H,8-10,15-19H2,1H3,(H,26,30)(H2,25,27,28)
InChIKeyNBXVTUQTJVLACD-UHFFFAOYSA-N
XLogP2.81
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.81
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

N-[3-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111012285
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326920
methyl 7-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111326011
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326065
N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326225
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326028
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 35180369
2-cyclopentyl-N-[2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111325741
N-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326921
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326596
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326194

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The IUPAC name of N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide (CID 111326118) is N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide.
What is the SMILES notation for N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The canonical SMILES for N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide is C/N=C(\NCCCNC(=O)c1ccccc1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
The InChIKey is NBXVTUQTJVLACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-25-24(27-16-10-15-26-23(30)21-13-6-3-7-14-21)28-19-22(29-17-8-9-18-29)20-11-4-2-5-12-20/h2-7,11-14,22H,8-10,15-19H2,1H3,(H,26,30)(H2,25,27,28).
What are the key properties of N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide?
N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide has a molecular weight of 407.56 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide is sourced from PubChem (CID 111326118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).