N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide

C24H29BrN2O3 — CID 17199108

IUPACN-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H29BrN2O3/c1-2-3-16-30-22-13-10-19(25)17-21(22)23(28)26-20-11-8-18(9-12-20)24(29)27-14-6-4-5-7-15-27/h8-13,17H,2-7,14-16H2,1H3,(H,26,28)
InChIKeyHTDVZJIPMGWVLR-UHFFFAOYSA-N
MW473.41 g/mol
LogP5.90
Rot. Bonds7

About N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide

N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide (PubChem CID 17199108) has the molecular formula C24H29BrN2O3 and a molecular weight of 473.41 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide
PubChem CID17199108
Molecular FormulaC24H29BrN2O3
Molecular Weight473.41 g/mol
Exact Mass472.14
IUPAC NameN-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C24H29BrN2O3/c1-2-3-16-30-22-13-10-19(25)17-21(22)23(28)26-20-11-8-18(9-12-20)24(29)27-14-6-4-5-7-15-27/h8-13,17H,2-7,14-16H2,1H3,(H,26,28)
InChIKeyHTDVZJIPMGWVLR-UHFFFAOYSA-N
XLogP5.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 26161701
N-[4-(azepane-1-carbonyl)phenyl]-2-hexoxybenzamide
CID 17199073
2-hexoxy-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167542
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
CID 17235078
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
N-[4-[[(5-bromo-2-butoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17350275
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372
5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642686
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide
CID 17199392
5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17201327
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43878252

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide (CID 17199108) is N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide is CCCCOc1ccc(Br)cc1C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide?
The InChIKey is HTDVZJIPMGWVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3/c1-2-3-16-30-22-13-10-19(25)17-21(22)23(28)26-20-11-8-18(9-12-20)24(29)27-14-6-4-5-7-15-27/h8-13,17H,2-7,14-16H2,1H3,(H,26,28).
What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide?
N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide has a molecular weight of 473.41 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide is sourced from PubChem (CID 17199108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).