3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

C21H25N3O4 — CID 94089953

IUPAC3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1cccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccccc2OC)c1
InChIInChI=1S/C21H25N3O4/c1-26-16-8-5-7-15(13-16)20(25)24-21(22-14-17-9-6-12-28-17)23-18-10-3-4-11-19(18)27-2/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H2,22,23,24,25)/t17-/m0/s1
InChIKeyZJXDRBKLJFFZGT-KRWDZBQOSA-N
MW383.45 g/mol
LogP3.08
Rot. Bonds6

About 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide

3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (PubChem CID 94089953) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
PubChem CID94089953
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
SMILESCOc1cccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccccc2OC)c1
InChIInChI=1S/C21H25N3O4/c1-26-16-8-5-7-15(13-16)20(25)24-21(22-14-17-9-6-12-28-17)23-18-10-3-4-11-19(18)27-2/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H2,22,23,24,25)/t17-/m0/s1
InChIKeyZJXDRBKLJFFZGT-KRWDZBQOSA-N
XLogP3.08
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.08
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-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94089640
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089938
3-acetamido-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94089964
4-ethyl-N-[N-(2-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50819887
N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50820077
3-methoxy-N-[N-(3-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089826
methyl 3-[[N-(3-methoxybenzoyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]amino]benzoate
CID 94090019
3-methoxy-N-[N-(3-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817286
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817702
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 94089644
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94090370
N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090276

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The IUPAC name of 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide (CID 94089953) is 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is COc1cccc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2ccccc2OC)c1.
What is the InChIKey of 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
The InChIKey is ZJXDRBKLJFFZGT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-26-16-8-5-7-15(13-16)20(25)24-21(22-14-17-9-6-12-28-17)23-18-10-3-4-11-19(18)27-2/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H2,22,23,24,25)/t17-/m0/s1.
What are the key properties of 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide?
3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide has a molecular weight of 383.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[N-(2-methoxyphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide is sourced from PubChem (CID 94089953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).