N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide

C20H29BrN2O3 — CID 55889121

IUPACN-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C20H29BrN2O3/c1-19(2,3)18(25)22-10-7-17(24)23-14-20(8-11-26-12-9-20)15-5-4-6-16(21)13-15/h4-6,13H,7-12,14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyYJSYRMMCUXFCLW-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.17
Rot. Bonds6

About N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 55889121) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
PubChem CID55889121
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC NameN-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)NCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C20H29BrN2O3/c1-19(2,3)18(25)22-10-7-17(24)23-14-20(8-11-26-12-9-20)15-5-4-6-16(21)13-15/h4-6,13H,7-12,14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyYJSYRMMCUXFCLW-UHFFFAOYSA-N
XLogP3.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-(furan-2-yl)propanamide
CID 55890019
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
CID 119738820
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119738802
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
N-[3-[[1-(3-bromophenyl)cyclobutyl]methylamino]-3-oxopropyl]-2-methylbenzamide
CID 55975233

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide (CID 55889121) is N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCC(=O)NCC1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide?
The InChIKey is YJSYRMMCUXFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-19(2,3)18(25)22-10-7-17(24)23-14-20(8-11-26-12-9-20)15-5-4-6-16(21)13-15/h4-6,13H,7-12,14H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide?
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 425.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 55889121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).