3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C21H24ClN3O3 — CID 94089412

IUPAC3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCCOc1ccc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O3/c1-2-27-18-10-8-17(9-11-18)24-21(23-14-19-7-4-12-28-19)25-20(26)15-5-3-6-16(22)13-15/h3,5-6,8-11,13,19H,2,4,7,12,14H2,1H3,(H2,23,24,25,26)/t19-/m0/s1
InChIKeyNIDHKEPNKRSYMS-IBGZPJMESA-N
MW401.89 g/mol
LogP4.12
Rot. Bonds6

About 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94089412) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94089412
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCCOc1ccc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O3/c1-2-27-18-10-8-17(9-11-18)24-21(23-14-19-7-4-12-28-19)25-20(26)15-5-3-6-16(22)13-15/h3,5-6,8-11,13,19H,2,4,7,12,14H2,1H3,(H2,23,24,25,26)/t19-/m0/s1
InChIKeyNIDHKEPNKRSYMS-IBGZPJMESA-N
XLogP4.12
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-ethoxy-N-[N'-(oxolan-2-ylmethyl)-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50817622
4-ethoxy-N-[N'-[[(2S)-oxolan-2-yl]methyl]-N-(4-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 94089867
4-ethoxy-N-[N-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820083
N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 94089416
N-[N-(3,4-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089612
4-ethoxy-N-[N-(3-fluorophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090188
N-[N-(3,5-dimethylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819921
N-[N-(5-chloro-2-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94089475
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-ethoxybenzamide
CID 94090383
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820087
ethyl 4-[[N-(3-methylbenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94089732
N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50820077

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94089412) is 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is CCOc1ccc(N/C(=N/C[C@@H]2CCCO2)NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is NIDHKEPNKRSYMS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-2-27-18-10-8-17(9-11-18)24-21(23-14-19-7-4-12-28-19)25-20(26)15-5-3-6-16(22)13-15/h3,5-6,8-11,13,19H,2,4,7,12,14H2,1H3,(H2,23,24,25,26)/t19-/m0/s1.
What are the key properties of 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 401.89 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(4-ethoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94089412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).