7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid

C14H18BrClN2O3 — CID 61195031

IUPAC7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2O3/c15-10-6-7-12(11(16)9-10)18-14(21)17-8-4-2-1-3-5-13(19)20/h6-7,9H,1-5,8H2,(H,19,20)(H2,17,18,21)
InChIKeyKTLKNHJYISOTBT-UHFFFAOYSA-N
MW377.67 g/mol
LogP4.26
Rot. Bonds8

About 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid

7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid (PubChem CID 61195031) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
PubChem CID61195031
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC Name7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H18BrClN2O3/c15-10-6-7-12(11(16)9-10)18-14(21)17-8-4-2-1-3-5-13(19)20/h6-7,9H,1-5,8H2,(H,19,20)(H2,17,18,21)
InChIKeyKTLKNHJYISOTBT-UHFFFAOYSA-N
XLogP4.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 54.26
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-[(2-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 61196309
7-[(4-bromophenyl)carbamoylamino]heptanoic acid
CID 61190824
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
6-[(2-chloro-5-methylphenyl)carbamoylamino]hexanoic acid
CID 107627782
1-(2-chloro-4-hydroxyphenyl)-3-[6-[(2-chloro-4-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 4520797
5-[(2,5-dichloro-4-methylphenyl)carbamoylamino]pentanoic acid
CID 104727709
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
CID 61181043
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651

Frequently Asked Questions

What is the IUPAC name of 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid?
The IUPAC name of 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid (CID 61195031) is 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid.
What is the SMILES notation for 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid?
The canonical SMILES for 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid is O=C(O)CCCCCCNC(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid?
The InChIKey is KTLKNHJYISOTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O3/c15-10-6-7-12(11(16)9-10)18-14(21)17-8-4-2-1-3-5-13(19)20/h6-7,9H,1-5,8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid?
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid has a molecular weight of 377.67 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid is sourced from PubChem (CID 61195031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).