N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide

C16H21BrN2O3 — CID 113053401

IUPACN-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(Br)cc1)CC1CCCO1
InChIInChI=1S/C16H21BrN2O3/c1-12(20)19(11-15-3-2-10-22-15)9-8-18-16(21)13-4-6-14(17)7-5-13/h4-7,15H,2-3,8-11H2,1H3,(H,18,21)
InChIKeyDDNVEGJMEOWDCC-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.21
Rot. Bonds6

About N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide

N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide (PubChem CID 113053401) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide
PubChem CID113053401
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC NameN-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide
SMILESCC(=O)N(CCNC(=O)c1ccc(Br)cc1)CC1CCCO1
InChIInChI=1S/C16H21BrN2O3/c1-12(20)19(11-15-3-2-10-22-15)9-8-18-16(21)13-4-6-14(17)7-5-13/h4-7,15H,2-3,8-11H2,1H3,(H,18,21)
InChIKeyDDNVEGJMEOWDCC-UHFFFAOYSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-tert-butylbenzamide
CID 113053410
methyl N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]carbamate
CID 113053446
N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-2-(4-methylphenoxy)acetamide
CID 113053433
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 113053462
N-[2-[acetyl(2-methylpropyl)amino]ethyl]-4-bromobenzamide
CID 113052522
N-[2-[(4-ethylphenyl)sulfonylamino]ethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 113053469
N-[2-(4-methylphenyl)ethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 71993848
3-[acetyl(oxolan-2-ylmethyl)amino]-N-(3-phenylpropyl)propanamide
CID 113117320
4-bromo-N-[(3-methylthiophen-2-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40850953
3-[acetyl(oxolan-2-ylmethyl)amino]-N,N-diethylpropanamide
CID 113117319
4-[(4-bromophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1226327
3-[acetyl(oxolan-2-ylmethyl)amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 113117294

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide?
The IUPAC name of N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide (CID 113053401) is N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide is CC(=O)N(CCNC(=O)c1ccc(Br)cc1)CC1CCCO1.
What is the InChIKey of N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide?
The InChIKey is DDNVEGJMEOWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-12(20)19(11-15-3-2-10-22-15)9-8-18-16(21)13-4-6-14(17)7-5-13/h4-7,15H,2-3,8-11H2,1H3,(H,18,21).
What are the key properties of N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide?
N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide has a molecular weight of 369.26 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[acetyl(oxolan-2-ylmethyl)amino]ethyl]-4-bromobenzamide is sourced from PubChem (CID 113053401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).