2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide

C18H20BrNO3 — CID 10904936

IUPAC2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=O)CBr)cc1
InChIInChI=1S/C18H20BrNO3/c1-22-16-7-3-14(4-8-16)12-20(18(21)11-19)13-15-5-9-17(23-2)10-6-15/h3-10H,11-13H2,1-2H3
InChIKeyIIRQTCGSQTVSSX-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.63
Rot. Bonds7

About 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide

2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide (PubChem CID 10904936) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
PubChem CID10904936
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)C(=O)CBr)cc1
InChIInChI=1S/C18H20BrNO3/c1-22-16-7-3-14(4-8-16)12-20(18(21)11-19)13-15-5-9-17(23-2)10-6-15/h3-10H,11-13H2,1-2H3
InChIKeyIIRQTCGSQTVSSX-UHFFFAOYSA-N
XLogP3.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]propanoate
CID 53305745
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]prop-2-enoate
CID 101441426
N-[2-[bis[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-propylpropanamide;propane
CID 168975874
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008
N-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]propanamide
CID 46988817
4-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 63307538
2,2,2-tribromo-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 10527770
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N,N-dipropylacetamide
CID 113163098
3-amino-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 64678742
N-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]carbamoyl chloride
CID 164739560
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide (CID 10904936) is 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is IIRQTCGSQTVSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-22-16-7-3-14(4-8-16)12-20(18(21)11-19)13-15-5-9-17(23-2)10-6-15/h3-10H,11-13H2,1-2H3.
What are the key properties of 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide?
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 378.27 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 10904936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).