3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide

C20H33BrN2O2 — CID 170434919

IUPAC3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide
SMILESCCC(Br)C(CC)Oc1cccc(C(=O)NCCCNC(C)(C)C)c1
InChIInChI=1S/C20H33BrN2O2/c1-6-17(21)18(7-2)25-16-11-8-10-15(14-16)19(24)22-12-9-13-23-20(3,4)5/h8,10-11,14,17-18,23H,6-7,9,12-13H2,1-5H3,(H,22,24)
InChIKeyWAROZNGXSGOXFM-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.53
Rot. Bonds10

About 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide

3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide (PubChem CID 170434919) has the molecular formula C20H33BrN2O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide.

Molecular Properties

Compound Name3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide
PubChem CID170434919
Molecular FormulaC20H33BrN2O2
Molecular Weight413.40 g/mol
Exact Mass412.17
IUPAC Name3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide
SMILESCCC(Br)C(CC)Oc1cccc(C(=O)NCCCNC(C)(C)C)c1
InChIInChI=1S/C20H33BrN2O2/c1-6-17(21)18(7-2)25-16-11-8-10-15(14-16)19(24)22-12-9-13-23-20(3,4)5/h8,10-11,14,17-18,23H,6-7,9,12-13H2,1-5H3,(H,22,24)
InChIKeyWAROZNGXSGOXFM-UHFFFAOYSA-N
XLogP4.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid
CID 170434918
3-butan-2-yloxy-N-[3-[(3-butan-2-yloxybenzoyl)amino]propyl]benzamide
CID 17150561
3-bromo-N-[3-(tert-butylamino)propyl]benzamide;(Z)-but-2-enedioic acid
CID 91885494
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565
N-(2-bromo-3-ethylpentyl)-3-(difluoromethoxy)benzamide
CID 106288562
3-tert-butyl-N-[2-(tert-butylamino)ethyl]benzamide
CID 134167211
N-(6-bromohexyl)-3-methoxybenzamide
CID 114008510
3-methoxy-N-tridecylbenzamide
CID 139819898
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
N-(4-chloropentyl)-3-propan-2-yloxybenzamide
CID 106130049

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide?
The IUPAC name of 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide (CID 170434919) is 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide.
What is the SMILES notation for 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide?
The canonical SMILES for 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide is CCC(Br)C(CC)Oc1cccc(C(=O)NCCCNC(C)(C)C)c1.
What is the InChIKey of 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide?
The InChIKey is WAROZNGXSGOXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrN2O2/c1-6-17(21)18(7-2)25-16-11-8-10-15(14-16)19(24)22-12-9-13-23-20(3,4)5/h8,10-11,14,17-18,23H,6-7,9,12-13H2,1-5H3,(H,22,24).
What are the key properties of 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide?
3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide has a molecular weight of 413.40 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide is sourced from PubChem (CID 170434919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).