N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide

C19H23BrN2O4 — CID 3385993

IUPACN-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCNCc2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C19H23BrN2O4/c1-24-16-10-14(11-17(25-2)18(16)26-3)19(23)22-8-7-21-12-13-5-4-6-15(20)9-13/h4-6,9-11,21H,7-8,12H2,1-3H3,(H,22,23)
InChIKeyDRCRNTGEGCRCOM-UHFFFAOYSA-N
MW423.31 g/mol
LogP2.99
Rot. Bonds9

About N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide

N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 3385993) has the molecular formula C19H23BrN2O4 and a molecular weight of 423.31 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide
PubChem CID3385993
Molecular FormulaC19H23BrN2O4
Molecular Weight423.31 g/mol
Exact Mass422.08
IUPAC NameN-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCNCc2cccc(Br)c2)cc(OC)c1OC
InChIInChI=1S/C19H23BrN2O4/c1-24-16-10-14(11-17(25-2)18(16)26-3)19(23)22-8-7-21-12-13-5-4-6-15(20)9-13/h4-6,9-11,21H,7-8,12H2,1-3H3,(H,22,23)
InChIKeyDRCRNTGEGCRCOM-UHFFFAOYSA-N
XLogP2.99
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-[2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 4543569
N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-3,4,5-trimethoxybenzamide
CID 108538120
N-[2-[[2-(3-bromophenyl)acetyl]amino]ethyl]-3,4-dimethoxybenzamide
CID 108935128
3,4,5-trimethoxy-N-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl]benzamide
CID 5133336
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866790
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
3,4,5-trimethoxy-N-[2-(3-phenylpropanoylamino)ethyl]benzamide
CID 108538155
N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056
3,4,5-trimethoxy-N-(2-naphthalen-1-yloxyethyl)benzamide
CID 19174588
3,4-dimethoxy-N-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 4309421
N-[2-(2-benzylphenoxy)ethyl]-3,4,5-trimethoxybenzamide
CID 2225987

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide (CID 3385993) is N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCNCc2cccc(Br)c2)cc(OC)c1OC.
What is the InChIKey of N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is DRCRNTGEGCRCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O4/c1-24-16-10-14(11-17(25-2)18(16)26-3)19(23)22-8-7-21-12-13-5-4-6-15(20)9-13/h4-6,9-11,21H,7-8,12H2,1-3H3,(H,22,23).
What are the key properties of N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide?
N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 423.31 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methylamino]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3385993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).