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

C21H35BrN2O5 — CID 170434918

IUPAC3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid
SMILESCCC(Br)C(CC)Oc1cccc(C(=O)NCCCNC(C)(C)C)c1.O=C(O)O
InChIInChI=1S/C20H33BrN2O2.CH2O3/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;2-1(3)4/h8,10-11,14,17-18,23H,6-7,9,12-13H2,1-5H3,(H,22,24);(H2,2,3,4)
InChIKeyMZOHXSFAFTVGTA-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.75
Rot. Bonds10

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

3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid (PubChem CID 170434918) has the molecular formula C21H35BrN2O5 and a molecular weight of 475.42 g/mol. Its IUPAC name is 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid.

Molecular Properties

Compound Name3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid
PubChem CID170434918
Molecular FormulaC21H35BrN2O5
Molecular Weight475.42 g/mol
Exact Mass474.17
IUPAC Name3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid
SMILESCCC(Br)C(CC)Oc1cccc(C(=O)NCCCNC(C)(C)C)c1.O=C(O)O
InChIInChI=1S/C20H33BrN2O2.CH2O3/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;2-1(3)4/h8,10-11,14,17-18,23H,6-7,9,12-13H2,1-5H3,(H,22,24);(H2,2,3,4)
InChIKeyMZOHXSFAFTVGTA-UHFFFAOYSA-N
XLogP4.75
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
CID 170434919
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
N-pentyl-3-phenylmethoxybenzamide
CID 112759707
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid?
The IUPAC name of 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid (CID 170434918) is 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid.
What is the SMILES notation for 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid?
The canonical SMILES for 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid is CCC(Br)C(CC)Oc1cccc(C(=O)NCCCNC(C)(C)C)c1.O=C(O)O.
What is the InChIKey of 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid?
The InChIKey is MZOHXSFAFTVGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrN2O2.CH2O3/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;2-1(3)4/h8,10-11,14,17-18,23H,6-7,9,12-13H2,1-5H3,(H,22,24);(H2,2,3,4).
What are the key properties of 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid?
3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid has a molecular weight of 475.42 g/mol, XLogP of 4.75, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromohexan-3-yloxy)-N-[3-(tert-butylamino)propyl]benzamide;carbonic acid is sourced from PubChem (CID 170434918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).