N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide

C16H24BrN3O2 — CID 119741967

IUPACN-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide
SMILESNCCCCCCC(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O2/c17-14-8-6-13(7-9-14)16(22)20-12-11-19-15(21)5-3-1-2-4-10-18/h6-9H,1-5,10-12,18H2,(H,19,21)(H,20,22)
InChIKeyVPKXZHDPIWAQEF-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.20
Rot. Bonds10

About N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide

N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide (PubChem CID 119741967) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide
PubChem CID119741967
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC NameN-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide
SMILESNCCCCCCC(=O)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H24BrN3O2/c17-14-8-6-13(7-9-14)16(22)20-12-11-19-15(21)5-3-1-2-4-10-18/h6-9H,1-5,10-12,18H2,(H,19,21)(H,20,22)
InChIKeyVPKXZHDPIWAQEF-UHFFFAOYSA-N
XLogP2.20
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminopropylamino)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119408124
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
N-[2-(4-aminobutanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299566
7-amino-N-[2-(4-bromophenoxy)ethyl]heptanamide
CID 119757498
4-bromo-N-[3-[2-(methylamino)ethylamino]-3-oxopropyl]benzamide;hydrochloride
CID 119503431
N-[3-(4-aminobutanoylamino)propyl]-3-bromobenzamide
CID 119312115
7-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]heptanamide
CID 119745593
7-amino-N-(4-bromophenyl)heptanamide;hydrochloride
CID 119670334
N-(5-aminopentyl)-4-hydroxybenzamide
CID 11459592
4-bromo-N-[2-[4-(2-methylphenoxy)butanoylamino]ethyl]benzamide
CID 108539361
4-bromo-N-[6-[(5-bromo-2-pyridinyl)amino]-6-oxohexyl]benzamide
CID 126478002
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide?
The IUPAC name of N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide (CID 119741967) is N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide.
What is the SMILES notation for N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide?
The canonical SMILES for N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide is NCCCCCCC(=O)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide?
The InChIKey is VPKXZHDPIWAQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c17-14-8-6-13(7-9-14)16(22)20-12-11-19-15(21)5-3-1-2-4-10-18/h6-9H,1-5,10-12,18H2,(H,19,21)(H,20,22).
What are the key properties of N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide?
N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide has a molecular weight of 370.29 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-aminoheptanoylamino)ethyl]-4-bromobenzamide is sourced from PubChem (CID 119741967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).