7-[(4-bromophenyl)carbamoylamino]heptanoic acid

C14H19BrN2O3 — CID 61190824

IUPAC7-[(4-bromophenyl)carbamoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O3/c15-11-6-8-12(9-7-11)17-14(20)16-10-4-2-1-3-5-13(18)19/h6-9H,1-5,10H2,(H,18,19)(H2,16,17,20)
InChIKeyKGKIYEIKERCSQK-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.61
Rot. Bonds8

About 7-[(4-bromophenyl)carbamoylamino]heptanoic acid

7-[(4-bromophenyl)carbamoylamino]heptanoic acid (PubChem CID 61190824) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 7-[(4-bromophenyl)carbamoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-bromophenyl)carbamoylamino]heptanoic acid
PubChem CID61190824
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name7-[(4-bromophenyl)carbamoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O3/c15-11-6-8-12(9-7-11)17-14(20)16-10-4-2-1-3-5-13(18)19/h6-9H,1-5,10H2,(H,18,19)(H2,16,17,20)
InChIKeyKGKIYEIKERCSQK-UHFFFAOYSA-N
XLogP3.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
6-[(4-carbamoylphenyl)carbamoylamino]hexanoic acid
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6-[(4-ethylphenyl)carbamoylamino]hexanoic acid
CID 61189525
6-[(4-cyanophenyl)carbamoylamino]hexanoic acid
CID 16788289
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
6-[(4-pyrrol-1-ylphenyl)carbamoylamino]hexanoic acid
CID 108886670
N-[3-[(4-bromophenyl)carbamoylamino]propyl]formamide
CID 108869282
15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031
6-[(4-bromo-3-methoxyphenyl)carbamoylamino]hexanoic acid
CID 82861239
7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
CID 107601826

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromophenyl)carbamoylamino]heptanoic acid?
The IUPAC name of 7-[(4-bromophenyl)carbamoylamino]heptanoic acid (CID 61190824) is 7-[(4-bromophenyl)carbamoylamino]heptanoic acid.
What is the SMILES notation for 7-[(4-bromophenyl)carbamoylamino]heptanoic acid?
The canonical SMILES for 7-[(4-bromophenyl)carbamoylamino]heptanoic acid is O=C(O)CCCCCCNC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 7-[(4-bromophenyl)carbamoylamino]heptanoic acid?
The InChIKey is KGKIYEIKERCSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-11-6-8-12(9-7-11)17-14(20)16-10-4-2-1-3-5-13(18)19/h6-9H,1-5,10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 7-[(4-bromophenyl)carbamoylamino]heptanoic acid?
7-[(4-bromophenyl)carbamoylamino]heptanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromophenyl)carbamoylamino]heptanoic acid is sourced from PubChem (CID 61190824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).