3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C27H39N5O — CID 111670116

IUPAC3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCCC1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C27H39N5O/c1-5-28-27(29-16-15-22-9-8-10-24(19-22)26(33)31(3)4)30-20-25(32-17-6-7-18-32)23-13-11-21(2)12-14-23/h8-14,19,25H,5-7,15-18,20H2,1-4H3,(H2,28,29,30)
InChIKeyNFCLOBKTLHNUFR-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.63
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670116) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670116
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC Name3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCCC1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C27H39N5O/c1-5-28-27(29-16-15-22-9-8-10-24(19-22)26(33)31(3)4)30-20-25(32-17-6-7-18-32)23-13-11-21(2)12-14-23/h8-14,19,25H,5-7,15-18,20H2,1-4H3,(H2,28,29,30)
InChIKeyNFCLOBKTLHNUFR-UHFFFAOYSA-N
XLogP3.63
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.63
H-Bond Donors ≤ 52
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-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634185
3-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670635
3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634345
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670699
3-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669098
3-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668302
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669536
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669535
3-[2-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987599
3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668574

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670116) is 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CC(c1ccc(C)cc1)N1CCCC1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is NFCLOBKTLHNUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O/c1-5-28-27(29-16-15-22-9-8-10-24(19-22)26(33)31(3)4)30-20-25(32-17-6-7-18-32)23-13-11-21(2)12-14-23/h8-14,19,25H,5-7,15-18,20H2,1-4H3,(H2,28,29,30).
What are the key properties of 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 449.64 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).