N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide

C22H26ClN3O5 — CID 94089620

IUPACN-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(Cl)cc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26ClN3O5/c1-28-18-9-7-15(23)12-17(18)25-22(24-13-16-5-4-10-31-16)26-21(27)14-6-8-19(29-2)20(11-14)30-3/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H2,24,25,26,27)/t16-/m1/s1
InChIKeyKNJMOIFLDUSDFN-MRXNPFEDSA-N
MW447.92 g/mol
LogP3.74
Rot. Bonds7

About N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide

N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide (PubChem CID 94089620) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide
PubChem CID94089620
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC NameN-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(Cl)cc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26ClN3O5/c1-28-18-9-7-15(23)12-17(18)25-22(24-13-16-5-4-10-31-16)26-21(27)14-6-8-19(29-2)20(11-14)30-3/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H2,24,25,26,27)/t16-/m1/s1
InChIKeyKNJMOIFLDUSDFN-MRXNPFEDSA-N
XLogP3.74
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-4-fluorobenzamide
CID 94089634
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,5-dimethoxybenzamide
CID 94089644
3,4-dimethoxy-N-[N-(2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94089938
4-chloro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090253
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94089640
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817702
N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090276
3,4-difluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090268
3,4-dimethoxy-N-[N'-(oxolan-2-ylmethyl)-N-phenylcarbamimidoyl]benzamide
CID 50817302
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090288
4-ethoxy-N-[N-(2-methoxy-5-methylphenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]benzamide
CID 94090289
N-[N-(5-chloro-2-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817579

Frequently Asked Questions

What is the IUPAC name of N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide (CID 94089620) is N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide is COc1ccc(Cl)cc1N/C(=N/C[C@H]1CCCO1)NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide?
The InChIKey is KNJMOIFLDUSDFN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-28-18-9-7-15(23)12-17(18)25-22(24-13-16-5-4-10-31-16)26-21(27)14-6-8-19(29-2)20(11-14)30-3/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H2,24,25,26,27)/t16-/m1/s1.
What are the key properties of N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide?
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide has a molecular weight of 447.92 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 94089620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).