N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide

C23H29N3O4 — CID 94090343

IUPACN-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C23H29N3O4/c1-4-16-7-9-17(10-8-16)22(27)26-23(24-15-19-6-5-11-30-19)25-18-12-20(28-2)14-21(13-18)29-3/h7-10,12-14,19H,4-6,11,15H2,1-3H3,(H2,24,25,26,27)/t19-/m0/s1
InChIKeyJBISCYCLRGFVIU-IBGZPJMESA-N
MW411.50 g/mol
LogP3.64
Rot. Bonds7

About N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide

N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide (PubChem CID 94090343) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
PubChem CID94090343
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C23H29N3O4/c1-4-16-7-9-17(10-8-16)22(27)26-23(24-15-19-6-5-11-30-19)25-18-12-20(28-2)14-21(13-18)29-3/h7-10,12-14,19H,4-6,11,15H2,1-3H3,(H2,24,25,26,27)/t19-/m0/s1
InChIKeyJBISCYCLRGFVIU-IBGZPJMESA-N
XLogP3.64
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[N-(3,5-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide
CID 94090344
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090339
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethylbenzamide
CID 94090325
4-ethyl-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-phenylcarbamimidoyl]benzamide
CID 94089383
4-ethyl-N-[N-(2-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50819887
4-ethyl-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089828
N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50820111
4-tert-butyl-N-[N-(4-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089928
4-ethyl-N-[N-(2-ethylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089986
N-[N-(3,5-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819921
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94090306
3-acetamido-N-[N-(4-ethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090564

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide?
The IUPAC name of N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide (CID 94090343) is N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide.
What is the SMILES notation for N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide?
The canonical SMILES for N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide is CCc1ccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide?
The InChIKey is JBISCYCLRGFVIU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-16-7-9-17(10-8-16)22(27)26-23(24-15-19-6-5-11-30-19)25-18-12-20(28-2)14-21(13-18)29-3/h7-10,12-14,19H,4-6,11,15H2,1-3H3,(H2,24,25,26,27)/t19-/m0/s1.
What are the key properties of N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide?
N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide has a molecular weight of 411.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-dimethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethylbenzamide is sourced from PubChem (CID 94090343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).