N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide

C23H30N4O2 — CID 111732059

IUPACN-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)c1
InChIInChI=1S/C23H30N4O2/c1-4-25-22(28)19-7-5-6-17(14-19)15-26-23(24-2)27-13-12-20(16-27)18-8-10-21(29-3)11-9-18/h5-11,14,20H,4,12-13,15-16H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyCNOBBWSVSCTSMH-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.01
Rot. Bonds6

About N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide

N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide (PubChem CID 111732059) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
PubChem CID111732059
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)c1
InChIInChI=1S/C23H30N4O2/c1-4-25-22(28)19-7-5-6-17(14-19)15-26-23(24-2)27-13-12-20(16-27)18-8-10-21(29-3)11-9-18/h5-11,14,20H,4,12-13,15-16H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyCNOBBWSVSCTSMH-UHFFFAOYSA-N
XLogP3.01
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.01
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

2-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111731295
N-[3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111731026
N-benzyl-2-[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111731583
3-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 109441728
N-tert-butyl-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723443
N-ethyl-3-[[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 111723799
N-(furan-2-ylmethyl)-3-[[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide
CID 111723923
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731203
N-[4-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111731101
3-(4-methoxyphenyl)-N'-methyl-N-propylpyrrolidine-1-carboximidamide
CID 111731071
N-[3-[[ethylamino-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methylidene]amino]propyl]benzamide
CID 111732161
3-(4-methoxyphenyl)-N'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142828

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide (CID 111732059) is N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N\C)N2CCC(c3ccc(OC)cc3)C2)c1.
What is the InChIKey of N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
The InChIKey is CNOBBWSVSCTSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-25-22(28)19-7-5-6-17(14-19)15-26-23(24-2)27-13-12-20(16-27)18-8-10-21(29-3)11-9-18/h5-11,14,20H,4,12-13,15-16H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide has a molecular weight of 394.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[C-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111732059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).