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

C22H26BrN3O5 — CID 94090415

IUPACN-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C22H26BrN3O5/c1-28-18-10-14(11-19(29-2)20(18)30-3)21(27)26-22(24-13-17-8-5-9-31-17)25-16-7-4-6-15(23)12-16/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3,(H2,24,25,26,27)/t17-/m0/s1
InChIKeyAXCYUGFBCZKRJH-KRWDZBQOSA-N
MW492.37 g/mol
LogP3.85
Rot. Bonds7

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

N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide (PubChem CID 94090415) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
PubChem CID94090415
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC NameN-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C22H26BrN3O5/c1-28-18-10-14(11-19(29-2)20(18)30-3)21(27)26-22(24-13-17-8-5-9-31-17)25-16-7-4-6-15(23)12-16/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3,(H2,24,25,26,27)/t17-/m0/s1
InChIKeyAXCYUGFBCZKRJH-KRWDZBQOSA-N
XLogP3.85
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.85
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-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 50820174
N-[N-(2,3-dimethylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94090123
N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 94090395
N-[N-(3-chloro-2-methylphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 94089678
3,4-dimethoxy-N-[N'-(oxolan-2-ylmethyl)-N-phenylcarbamimidoyl]benzamide
CID 50817302
N-[N-(3,4-dimethoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50820054
3-methoxy-N-[N-(3-methylphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]benzamide
CID 50817286
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
N-[N-(3-fluorophenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50820111
N-[N-(3,4-dimethoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-methylbenzamide
CID 94090316
N-[N-(3-chloro-4-methoxyphenyl)-N'-(oxolan-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50820077

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide (CID 94090415) is N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/C(=N\C[C@@H]2CCCO2)Nc2cccc(Br)c2)cc(OC)c1OC.
What is the InChIKey of N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
The InChIKey is AXCYUGFBCZKRJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-28-18-10-14(11-19(29-2)20(18)30-3)21(27)26-22(24-13-17-8-5-9-31-17)25-16-7-4-6-15(23)12-16/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3,(H2,24,25,26,27)/t17-/m0/s1.
What are the key properties of N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide?
N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide has a molecular weight of 492.37 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-bromophenyl)-N'-[[(2S)-oxolan-2-yl]methyl]carbamimidoyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 94090415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).