3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide

C23H31N5O — CID 111924083

IUPAC3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C23H31N5O/c1-17-7-9-21(10-8-17)28-14-11-20(16-28)27-23(24-3)26-13-12-25-22(29)19-6-4-5-18(2)15-19/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyGIBOEBCPMQIINN-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.48
Rot. Bonds6

About 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide

3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111924083) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111924083
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1cccc(C)c1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C23H31N5O/c1-17-7-9-21(10-8-17)28-14-11-20(16-28)27-23(24-3)26-13-12-25-22(29)19-6-4-5-18(2)15-19/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyGIBOEBCPMQIINN-UHFFFAOYSA-N
XLogP2.48
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-ethyl-3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923467
3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111909364
2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923861
2-methyl-1-(3-methylbutyl)-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923326
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111923734
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909281
tert-butyl N-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]carbamate
CID 111924081
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111924110
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111925431
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111925430
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111923984

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide (CID 111924083) is 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1cccc(C)c1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is GIBOEBCPMQIINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-17-7-9-21(10-8-17)28-14-11-20(16-28)27-23(24-3)26-13-12-25-22(29)19-6-4-5-18(2)15-19/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide?
3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 393.54 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111924083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).